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Computational Modeling of Novel Bulk Materials for the

Intermediate-Band Solar Cells
Murugesan Rasukkannu,*,† Dhayalan Velauthapillai,† and Ponniah Vajeeston‡
†
Department of Computing, Mathematics and Physics, Western Norway University of Applied Sciences, Inndalsveien 28, 5063
Bergen, Norway
‡
Department of Chemistry, Center for Materials Science and Nanotechnology, University of Oslo, P.O. Box 1033, Blindern, N-0315
Oslo, Norway
*
S Supporting Information

ABSTRACT: Research communities have been studying

materials with intermediate bands (IBs) in the middle of the
band gap to produce efficient solar cells. Cells based on these
materials could reach theoretical efficiencies up to 63.2%. In
this comprehensive study, we investigate by means of accurate
first-principle calculation the electronic band structure of 2100
novel compounds (bulk materials) to discover whether the IB
is present in these materials. Our calculations are based on the
density functional theory, using the generalized-gradient
approximation for exchange and correlation terms and
focusing on the band structure, the density of states, and the
electron effective masses of the structures in the database. The
IB structures are obtained by adding metallic or semimetallic atoms in the bulk material. By means of these calculations, we have
clearly identified a number of compounds that may having high potential to be used as photovoltaic materials. We present here
the numerical results for 17 novel IB materials, which could theoretically prove to be suitable for photovoltaic applications.

■ INTRODUCTION
Multi-band gap materials offer the possibility of increasing the
can represent a parallel cell. The cell will have a high tolerance
to changes in the solar spectrum.6
efficiency of solar cells beyond the limit of traditional single- In the mid-20th century, researchers7−10 suggested the
band gap solar-cell materials. Intermediate-band (IB) materials concept of creating intermediate levels in the middle of a
are characterized by the splitting of the main band gaps into forbidden band gap to increase the maximum photocurrent by
two or more sub-band gaps by narrow IBs and have been the doping the semiconductor with a large concentration of
focus of recent studies.1,2 In IB solar cells, an IB material is impurities. At an early stage, it was believed that these IBs
sandwiched between two ordinary p-type and n-type semi- would cause nonradiative recombination. It has been later
conductors and deed as discriminating contacts to the valence shown that the nonradiative recombination can be suppressed
band (VB) and the conduction band (CB), respectively. In IB by using a sufficiently high concentration of dopants.10−13
materials, an electron is promoted from the VB to the CB Two major approaches are considered in fabricating IB solar
through the IB. Upon absorption of sub-band gap-energy cells, namely, quantum-dot IBs (QDIBs) and bulk IB solar cells.
photons, the electrons transit from VB to CB and later from IB By using quantum dots with different shapes and sizes, the IB
to CB. It will add up to the transition of electrons from VB to levels can be tuned. The first QDIB was produced in 2004 on
CB through conventional VB-to-CB photon absorption.1,2 By the basis of the InAs/GaAs QD material with an efficiency of
adopting a hypothesis similar to that of Shockley and Queisser,3 15.3%. Energy levels of the confined states in a quantum dot
it was shown in 19974 that balance-limiting efficiencies of can be used as IB in QDIBs. However, there are many
63.2% for IB solar cells and 41% for single-band gap solar cells challenges with QDIBs as quantum dots are very small and do
can be achieved at a concentration of 46 050 suns at earth and not absorb a significant amount of light. With an increasing
sun temperatures of 300 and 6000 K, respectively. number of QDs, the cell structure can be damaged, and strain
The IB should be partially filled to permit the comparable will cause severe damages. At room temperature, the Shockley−
rates for the low sub-band gap-energy photon absorption Read−Hall recombination is a dominant mechanism that leads
processes and should not overlap with either the VB or the CB to low efficiency in QDIB solar cells due to deeper impurities.
to avoid fast transitions through thermalizations.5 We can
consider the IB solar cells as a combination of three cells. Cells Received: December 21, 2016
representing VB-to-IB and IB-to-CB transitions can be Accepted: March 31, 2017
regarded as two cells in series, and the VB-to-CB transition Published: April 13, 2017

© 2017 American Chemical Society 1454 DOI: 10.1021/acsomega.6b00534

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Figure 1. Band diagram of bulk IB solar cell; Evienergy gap between the top of the VB and the bottom of an IB, Ecienergy gap between the top
of the IB and the bottom of the CB, ΔEiwidth of the IB, Egtotal band gap between the top of the VB and the bottom of the CB. The electronic
transitions (V, I), (I, I), (I, C), and (V, C) are also explained.

Table 1. Calculated Selected Narrow-Band Gap Semiconductors with IBs and Band Gap Type
serial no. chemical formula Pearson symbol space group number band gap (Evi) band gap (Eci) width of IB (ΔEi) total band gap (Eg) band gap type
1. K6C60 cI132 204 0.61 0.28 0.39 1.28 ID
2. Au2Cs2I6 tI20 139 0.64 1.01 0.7 2.35 ID
3. Ag2GeBaS4 tI16 121 0.90 0.35 1.16 2.41 ID

Table 2. Wide-Band Gap 1 Semiconductors with IB Ranging from 2.62 to 3.15 eV

serial no. chemical formula Pearson symbol space group number band gap (Evi) band gap (Eci) width of IB (ΔEi) total band gap (Eg) band gap type
1. CuAgPO4 oP56 61 1.27 0.61 0.74 2.62 DB
2. Ag2ZnSnS4 tI16 121 0.47 0.57 1.66 2.70 DB
3. Au2Cs2Br6 tI20 139 0.67 1.23 0.81 2.71 DB
4. Ag3AsS4 oP16 31 0.73 1.04 1.00 2.77 DB
5. Ag2KSbS4 tI16 121 0.81 1.08 0.94 2.93 ID
6. Na3Se4Sb cI16 217 1.02 1.24 0.71 2.97 DB
7. AgK2SbS4 oP32 118 1.52 1.03 0.47 2.97 DB
8. AsRb3Se4 oP32 62 1.32 0.98 0.97 3.15 DB

Several research groups have produced QDIB solar cells,14−22 the electronic transitions of (V, I), (I, I), (I, C), and (V, C) are
and efficiencies over 18% have been reported by Blokhin et al.20 schematically depicted in the figure.
The second type of IB solar cells is based on bulk materials. In the present work, we study 2100 structures with the aim of
The IB was detected through photoreflectance measurements identifying ideal candidates for solar-cell materials. We employ
in some bulk materials, and this formation was attributed to density functional theory (DFT) calculations to verify the
band anticrossing and heavily mismatched alloys.23 The first of presence of an IB, isolated in the band gap of the
these bulk materials, ZnMnTeO, was developed by Walukie- semiconductor compounds of bulk material compounds with
wicz and co-workers.23 Later, numerous quantum-accurate different substitutional impurities forming ternary alloys. The
calculations have been performed on VInS bulk material, calculated band gap values are used to identify the most suitable
characterized by an IB containing Fermi levels. Phillips and co- compounds for solar-cell applications. We also present density
workers developed bulk IB solar cells using ZnTe doped with of states (DOS) and effective mass calculations for the selected
an oxygen atom and obtained higher efficiencies and short- IB materials.
circuit current than QDIB solar cells.24,25 The band gap
properties of bulk materials are widely studied, and the
technologies are well verified by researchers.5,26−33 However,
■ RESULTS AND DISCUSSION
The main focus of the present work is to find the potential IB
the search for intermediate-band gap materials continues, to materials from the selected 2100 compounds. Because of the
model high-efficiency IB solar cells. Figure 1 shows the band very high computational cost, we mainly focused on the
diagram of an IB solar cell with Eg, the total band gap between electronic structure, the DOS and effective mass calculations.
the top of the VB and the bottom of the CB. In the figure, Evi is The hybrid electronic structure and optical properties of the
the energy gap between the top of the VB to the bottom of an selected IB compounds are under investigation, and the results
IB, Eci is the energy gap between the top of the IB to the will be published in a forthcoming work. We employ the DFT
bottom of the CB, and ΔEi is the width of the IB. Furthermore, method to elucidate the band structure arrangement of 2100
1455 DOI: 10.1021/acsomega.6b00534
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bulk materials, vital for the interaction of IB and could be

potent solar cells with sufficient band gap. The DFT
approaches to reveal the significant and computational features
of the bulk materials and these features can be used as virtual
screenings of band structures of the 2100 compounds to
identify the novel IB compounds. From the first screening, we
observed 312 compounds having an IB with the maximum of
the VB at the Fermi level. Among these, 282 compounds were
selected for further analysis and 30 compounds were found as
heavy elements. After carrying out a detailed analysis, we found
out that only 17 compounds among the starting 282 would be
acceptable semiconductor materials for photovoltaic applica-
tions. The rest were found to be perfect insulators, with band
gap values larger than 3.51 eV.34 The electronic properties of
these 17 compounds are presented in Tables 1−3. It is well

Table 3. Calculated Effective Masses of Narrow-Band Gap

Compounds; Light Holes (m*lh), Heavy Holes (m*hh), and
Electrons (m*e)
serial no. plane directions compound m*lh·me m*hh·me m*e·me
1. 110 K6C60 0.092 0.164 0.216
2. 110 Au2Cs2I6 0.096 0.265 0.095
3. 110 Ag2GeBaS4 0.059 0.114 0.021

known that the band gap (Eg) values of solids obtained from
usual DFT calculations are systematically underestimated due
to discontinuity in the exchange-correlation potential. Thus, the
calculated Eg values are typically 30−50% smaller than those
measured experimentally.35 It is recognized that the theoret-
ically calculated Eg for semiconductors and insulators are
strongly dependent on the approximations used, particularly on
the exchange and correlation terms of the potential. In the
present work, because of the large number compounds involved
in the screening process, we have used only generalized-
gradient approximation. However, the overall structure is not
going to change except the band gap value irrespective of the
approximation.
We have chosen to divide the 17 compounds with IBs into
three groups depending on the magnitude of their band gap
values. The first group of three compounds is named as narrow-
band gap semiconductors, which is characterized by band gaps
varying from 1.2 to 2.5 eV. The second group of eight
compounds is named wide-band gap 1 semiconductors, which
includes materials with band gaps varying from 2.6 to 3.15 eV.
Finally, the third group is named as wide-band gap 2
semiconductors. In this case, the band gap values vary from
3.15 to 3.5 eV. The band structures of these compounds are
presented in Figures 2a−c, 3a−d, 4a−d, and 5a−f, and we
calculate the total band gaps, band gaps Evi, Eci, and the widths Figure 2. Calculated electronic band structures of (a) K6C60, (b)
of the IB (ΔEi) bands for all of the compounds. The electronic Au2Cs2I6, (c) and Ag2GeBaS4. The Fermi level is set to zero.
structure properties of these compounds are presented in
Tables 1, 2, and S1. known as a semiconductor and the nature of the band structure
As presented in Table 1, narrow-band gap semiconductors is not well explained about the IB. However, they explained that
K6C60 (alkali fullerides), Au2Cs2I6, and Ag2GeBaS4 had total the electronic structure of crystalline K6C60 is indirect band gap
indirect band gaps of 1.28, 2.35, and 2.41 eV, respectively. of 0.48 eV.36 The DOS around the VB maximum is very similar
From Figure 2a, the calculated values for K6C60 are: The total to that of the isolated C60 molecule, and the K atoms are almost
indirect band gap is 1.28 eV, band gaps Evi and Eci are 0.61 and completely ionized.36
0.28 eV, respectively, and the width of the IB is 0.39 eV. The Similarly, from Figure 2b, the calculated values for Au2Cs2I6
band gap of 1.28 eV makes an optimal compound for the PV are as follows: The total indirect band gap is 2.35 eV, band gaps
applications as their light responses are in the infrared region. Evi and Eci are 0.64 and 1.01 eV, respectively, and the width of
Also, the IB will help the material to absorb additional photons the IB, ΔEi is 0.70 eV. The band gap of 2.35 eV for Au2Cs2I6
with lower energy. It should be noted that K6C60 is already shows that the material has its response to light in the visible
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Figure 3. Calculated electronic band structures of (a) CuAgPO4 (up and down spin bands; upblack, downred), (b) Ag2ZnSnS4, (c) Au2Cs2Br6,
and (d) Ag3AsS4. The Fermi level is set to zero.

region. For Au2Cs2I6, the IB region has the optimal thickness to As presented in Table 2, the wide-band gap semiconductors
balance the absorption rate and recombination rate.37 In Figure CuAgPO 4 , Ag 2 ZnSnS 4 , Au 2 Cs 2 Br 6 , Ag 3 AsS 4 , Ag 2 KSbS 4 ,
2b, Au2Cs2I6 has a broad band dispersion of IB, enough to Na3Se4Sb, AgK2SbS4, and AsRb3Se4 had the total band gaps
produce an optical depth for subgap light, ensuring the of 2.62, 2.70, 2.71, 2.77, 2.93, 2.97, 2.97, and 3.15 eV,
compound to absorb subgap light so that it can be considered respectively. Figures 3a−d and 4a−d show the calculated band
as a potential PV material.37 structures of CuAgPO4, Ag2ZnSnS4, Au2Cs2Br6, Ag3AsS4,
From Figure 2c, the calculated values for Ag2GeBaS4 are: Ag2KSbS4, Na3Se4Sb, AgK2SbS4, and AsRb3Se4 with IB,
The total indirect band gap is 2.41 eV, band gaps Evi and Eci are respectively. The calculated values of Evi, Eci, and ΔEi, and
0.90 and 0.35 eV, respectively, and the width of the IB is 1.16 the total band gaps are presented in Table 2. The band gap type
eV. The band gap of 2.35 eV for Ag2GeBaS4 shows that the of the above eight compounds is direct band gap except for
material has its response to light in the visible region. Here, we Ag2KSbS4 (indirect band gap). From Figure 2c, the calculated
values for Ag2ZnSnS4 are: The total direct band gap is 2.70 eV,
observe that the width of the IB, ΔEi, in Ag2GeBaS4 is much
band gaps Evi and Eci are 0.47 and 0.57 eV, respectively, and the
higher than Eci and Evi. Because of the broadness of the IB,
width of the IB is 1.66 eV. The band gap of 2.70 eV for
photons can also be absorbed by the electrons from lower-
Ag2ZnSnS4 shows that the material has its response to light in
energy states of the IB to excite to higher-energy states of IB. the visible region. Here, we observe that the width of the IB,
When the IB broadens, the absorption of photons for the ΔEi, in Ag2ZnSnS4 is much higher than Eci and Evi. The increase
transition of electrons from the VB to lower-energy states of IB in the IB width leads to a decrease in efficiency; however, it is
as well as from the higher-energy states of IB to CB will be still significantly higher than that of a single-band gap solar
reduced. These effects will lead to lower efficiencies of the solar cell.39 The band gaps associated with optimum efficiencies are
cell based on Ag2GeBaS4. It has been shown that the efficiency constant for all IB solar cells when the IB width exceeds 2 eV.39
limit for an IB solar cell is reduced from higher to lower Because of the display of the small amount of data, we added
efficiencies if the width is infinitesimally significant.38 It is the remaining six compounds in the Supporting Information.
important to note that all of these three materials, K6C60, In general, the electrochemical potentials of the electrons in
Au2Cs2I6, and Ag2GeBaS4, present indirect band gaps. the different bands are close to the edges of the bands. The
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Figure 4. Calculated electronic band structures of (a) Ag2KSbS4, (b) Na3Se4Sb, (c) AgK2SbS4, and (d) AsRb3Se4. The Fermi level is set to zero.

Figure 5. Total and site-projected DOS of Au2Cs2I6. The Fermi level is set to zero and marked by a vertical dotted line.

open-circuit voltage of any solar cell is the difference between and 3.51 eV, respectively. Ag2GeBaS4 is still capable of
the CB minimum at the electrode in contact with the n-type absorbing energy photons above 0.28 eV in Table 1 and
side and the VB maximum at the electrode in contact with the
p-type side. Thus, the maximum photovoltage of IB solar cells Ag6SiSO8 of 0.47 eV in Table 2. IB solar cells can deliver a
on the materials presented in Tables 1 and S1 is limited to 2.41 maximum photovoltage by absorbing two sub-band gap
1458 DOI: 10.1021/acsomega.6b00534
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photons to produce one high-energy electron; the laws of

thermodynamics would be violated if this were not the case.1
All of the 17 semiconductor compounds presented in this
work have properties that make them suitable for PV
applications; we show here the DOS analysis for three
compounds, namely, Au2Cs2I6, Ag2GeBaS4, and Ag2ZnSnS4.
The band gaps of 1.28 and 2.41 eV, respectively, make Au2Cs2I6
and Ag2GeBaS4 optimal PV materials. Solar cells based on
Ag2ZnSnS4 materials are interesting as a high efficiency gain for
these types of cells has been recently observed.40 There are also
reports on the possibilities to integrate Ag2ZnSnS4 in the Cu-
based solar cells as an additional absorption layer.40 The total
DOS of Au2Cs2I6 in Figure 5 shows that the IB is formed in the
energy region between 0.64 and 1.34 eV. The IB composed of I
2p are described by the projected density of states (PDOS), as
shown in Figure 5. Figure 6 shows that the IB is formed in the

Figure 7. Total and site PDOS of Ag2ZnSnS4. The Fermi level is set to
zero and marked by a vertical dotted line.

Table 4. Effective Mass of Wide-Band Gap IB Compounds

serial no. plane directions compound m*lh·me m*hh·me m*e·me
1. 100 CuAgPO4 3.875 4.969 14.229
2. 110 Ag2ZnSnS4 0.033 0.237 0.025
3. 110 Au2Cs2Br6 0.870 1.810 0.806
4. 100 Ag3AsS4 0.200 0.234 0.012
5. 110 Ag2KSbS4 0.125 0.526 0.034
6. 110 Na3Se4Sb 0.377 0.381 0.085
7. 100 AgK2SbS4 1.524 12.025 1.007
8. 100 AsRb3Se4 6.213 84.330 2.595
9. 100 AsCs3Se4 8.213 24.794 3.561
10. 110 Al2HgSe4 0.070 0.255 0.021
11. 110 PdPbF4 0.391 0.592 0.094
12. 100 C2Te2F4 3.293 5.165 7.659
13. 100 AlMoVO7 1.680 2.756 1.959
Figure 6. Total and site PDOS of Ag2GeBaS4. The Fermi level is set to 14. 110 Ag6SiSO8 0.145 2.634 0.053
zero and marked by a vertical dotted line.

light. We conclude that the conversion efficiency of bulk IBSC

energy region between 0.90 and 2.06 eV of the total DOS of strongly depends not only on the band gap but also on the
Ag2GeBaS4. We have also plotted the PDOS at the IB mainly position and thickness of IB and DOS.37,41

■
composed of the S 2p band and the Ge 4s band as well as the
smaller mixing of the Ba 4d band. For Ag2ZnSnS4, the IB is EFFECTIVE MASS CALCULATION
formed in the energy region between 0.47 and 2.13 eV, and the
The calculation of the effective mass is important for a detailed
electron density, as shown in Figure 7 better describes the
study of energy levels in solar devices. The conductivity
states. The PDOS of Ag2ZnSnS4 at the IB mainly composed of
effective masses of electrons and holes affect the mobility,
the Sn 5s band and the S 2p band is shown in Figure 7. The
electrical resistivity, and free-carrier optical response of
Ag2ZnSnS4 has an energy gap of 2.62 eV. We found the
photovoltaic applications.42 To investigate the electron/hole
excellent IB peaks between CB and VB in the three materials,
conduction properties of the identified IB materials, we have
namely, Au2Cs2I6, Ag2GeBaS4, and Ag2ZnSnS4. We observed
computed the electron/hole effective mass at the VB/CB. For
that the p and s states play a vital role in the band structure for
an excellent IB, a low effective mass corresponds to a high
the applicability of semiconductor for PV applications.
mobility of the electrons/holes at the VB/CB and consequently
In Figures 5−7, broadening of IB indicates a highly parabolic
high conductivity. For the EM calculation, we have employed
dispersion relationship that induces lower values for the DOS.41
the effective mass calculator (EMC).43 EMC implements the
From Tables 3 and 4, the electron effective masses of Au2Cs2I6,
calculation of the effective masses at the bands extreme using
Ag2GeBaS4, and Ag2ZnSnS4 are 0.095me, 0.021me, and 0.025me,
the finite difference method (FDM) (not the band-fitting
respectively. Lower values for the electron effective mass are as
method). The effective mass (m*) of charge carriers is defined
expected because the effective mass is directly related to the
as43
values of DOS. In addition, the IB region has the optimal
thickness to balance the absorption rate and the recombination ⎛ 1 ⎞ 2
1 ∂ En(k ⃗)
rate.37 We may expect the effective IBSC to have IB thickness ⎜ ⎟ =
⎝ m* ⎠ij 2
, i, j = x, y, z
ℏ ∂kikj (1)
enough to ensure these materials to absorb sufficient subgap
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where x, y, and z are the directions in the reciprocal Cartesian direction. We observed from Jing et al. that the effective mass of
space (2π/A), En(k) is the dispersion relation for the nth an electron is 0.16me for Ag2ZnSnS4 in [100] plane direction.42
electronic band, and indices i and j denote reciprocal Hence, we found a lower effective mass in [110] direction than
components. The explicit form of the symmetric tensor in in [100] direction. These effective masses are better described
the right-hand side of eq 1 is43 by the band structures of the most curved parabolic band, as
shown in Figures 3−5. Because of the effective masses for the
⎛ d2E d2E d2E ⎞ presented materials, in this article, the electron mobility from
⎜ 2 ⎟
⎜ dk x dk x dk y dk x dk z ⎟ VB to CB will be higher and the recombination effect will be
⎜ ⎟ lower.

■
d2E ⎜ d2E d2E d2E ⎟
= ⎜ dk dk dk y dkz ⎟⎟
dk 2 ⎜ x y dk y2 CONCLUSIONS
⎜ 2 ⎟ We have carried out a comprehensive study of the electronic
⎜ dE d2E d2E ⎟ band structures of 2100 new bulk compounds using first-
⎜ dk dk dk y dkz dkz2 ⎟
⎝ x z ⎠ (2) principle calculations with the DFT. Among these compounds,
we have found that only 17 compounds have IBs. These
The effective mass components are the inverse of the compounds could be potentially used as photovoltaic materials
eigenvalues of eq 2, and the principal directions correspond based on the detailed studies of band structure, the DOS and
to the eigenvectors.43 effective mass calculations. Our effective mass calculations show
To better understand the effective mass of semiconductors, it that these compounds have high electron/hole conduction
is not possible to fit the band to the quadratic polynomial. In properties, which make them suitable for PV applications.
this case, the results from the parabolic fitting can be Although we have studied 2100 new compounds from the
reproduced with the FDM.43 The FDM employed to solve ICSD database, our study clearly demonstrates the possibility of
the effective mass approximation equations because the having more IB materials from the list of currently known
spurious solutions can be included in the formalism, and the compounds from the database. Thus, we are in the process of
FDM can be solved by the hard equation having a high degree investigating more IB-compounds and results of the detailed
of polynomial.44 This approach is quite reliable, and it was analysis will be published in a forthcoming article.

■
successfully applied for several classes of materials in the
literature.43 We present the effective masses of 14 compounds
in Tables 3 and 4. The effective mass of an electron was COMPUTATIONAL DETAILS
computed from the minimum of the CB; the effective mass of Total energies have been calculated by the projected
the heavy hole was computed from the maximum of the first augmented plane-wave (PAW) implementation of the Vienna
VB curvature, whereas the second VB curvature was used for ab initio simulation package.47 Ground-state geometries were
the light hole. In the case of materials presented in Tables 3 and determined by minimizing stresses and the Hellman−Feynman
4, the PBE functional predicts the effective masses of the light forces using the conjugate-gradient algorithm with a force
hole, heavy hole, and electron, which are parabolic-fitted values convergence threshold if 10−3 eV Å −1 . Brillouin-zone
with a step size of 0.05 (1/bohr). The three narrow-band gap integration was performed using the Monkhorst−Pack k-
compounds, K6C60, Au2Cs2I6, and Ag2GeBaS4, have low meshes with a Gaussian broadening of 0.1 eV. A 600 eV kinetic
effective masses, as presented in Table 3. energy cutoff was used for the plane-wave expansion. All of
The thirteen wide-band gap compounds in Table 4 have these calculations usually set to use approximately the same
effective masses of electron lower than those of light holes and density of k-points in the reciprocal space for all structures.
heavy holes except for CuAgPO4. The effective masses of Because a large variety of structures was considered in this
electron of photovoltaic materials silicon (Si), germanium study, both metallic and insulating, we ensured that the k-points
(Ge), and gallium arsenide (GaAs) are 0.26me, 0.067me, and mesh was dense enough to determine the total energy with
0.12me, respectively.45,46 The above three photovoltaic meV/atom accuracy. All structures containing transition
materials are single-band gap materials. It is well known that
elements are treated using the spin-polarized approach. In
the band gaps of Si, Ge, and GaAs are 1.12, 0.66, and 1.424 eV,
some cases, the starting magnetization vanished as self-
respectively. The maximum energy conversion of silicon and
consistency was reached. For all of these computations, the
GaAs solar cells can reach 30% efficiency.48 We can use
germanium as the doping material in silicon solar cells because starting structures were directly taken from the ICSD database
of its low band gap. We noticed that the effective masses of the and input parameters, and file generation was done automati-
electron for the silicon and GaAs are low.45 From our results, cally by locally developed code “Tool”. For the calculation of
we observed that the effective masses of electron for K6C60, band structure, the k-point files were generated again with the
Au2Cs2I6, and Ag2GeBaS4 are 0.216me, 0.095me, and 0.021me, help of locally developed code “KPATH”. The information
respectively. about the high symmetric points of the k-vector in the Brillouin
From Table 4, we noted that the effective masses of electron zone was taken from the Bilbao Crystallographic Server.48−50
for Ag2ZnSnS4, Au2Cs2Br6, Ag3AsS4, Ag2KSbS4, Na3Se4Sb, All of the calculated electronic structures of the studied systems
Al2HgSe4, PdPbF4, Ag6SiSO8 are 0.025me, 0.806me, 0.012me, are documented in the DFTBD database. For the transition
0.034me, 0.085me, 0.021me, 0.094me, and 0.053me, respectively. metals, we have used exchange-correlation functional with the
Hence, the effective masses of electron of our narrow-band gap Hubbard parameter correction (GGA+U), following the
and wide-band gap materials are approximately equal to those rotationally invariant form. The full details about the computed
of the photovoltaic materials. From Table 4, the effective mass U and J values are presented in the DFTBD database
of an electron is 0.025me for Ag2ZnSnS4 in [110] plane website.51−54
1460 DOI: 10.1021/acsomega.6b00534
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Article

ASSOCIATED CONTENT (16) Kechiantz, A.; Sun, K.; Kechiyants, H.; Kocharyan, L. Self-
ordered Ge/Si quantum dot intermediate band photovoltaic solar cells.
*
S Supporting Information
ISJAEE 2005, 12, 85−87.
The Supporting Information is available free of charge on the (17) Laghumavarapu, R.; El-Emawy, M.; Nuntawong, N.; Moscho,
ACS Publications website at DOI: 10.1021/acsomega.6b00534. A.; Lester, L.; Huffaker, D. Improved device performance of InAs/
GaAs quantum dot solar cells with GaP strain compensation layers.
Tables, list of computed compounds and figures (PDF)
Appl. Phys. Lett. 2007, 91, 243115.

■
(18) Popescu, V.; Bester, G.; Hanna, M. C.; Norman, A. G.; Zunger,
AUTHOR INFORMATION A. Theoretical and experimental examination of the intermediate-band
concept for strain-balanced (In, Ga) As/Ga (As, P) quantum dot solar
Corresponding Author cells. Phys. Rev. B 2008, 78, No. 205321.
*E-mail: [email protected]. (19) Bailey, C. G.; Forbes, D. V.; Raffaelle, R. P.; Hubbard, S. M.
ORCID Near 1 V open circuit voltage InAs/GaAs quantum dot solar cells.
Appl. Phys. Lett. 2011, 98, No. 163105.
Murugesan Rasukkannu: 0000-0002-2167-3242 (20) Blokhin, S.; Sakharov, A.; Nadtochy, A.; Pauysov, A.; Maximov,
Notes M.; Ledentsov, N.; Kovsh, A.; Mikhrin, S.; Lantratov, V.; Mintairov, S.;
The authors declare no competing financial interest. et al. AlGaAs/GaAs photovoltaic cells with an array of InGaAs QDs.

■
Semiconductors 2009, 43, 514−518.
(21) Guimard, D.; Morihara, R.; Bordel, D.; Tanabe, K.; Wakayama,
ACKNOWLEDGMENTS Y.; Nishioka, M.; Arakawa, Y. Fabrication of InAs/GaAs quantum dot
The authors gratefully acknowledge the Bergen University solar cells with enhanced photocurrent and without degradation of
College for financially supporting M.R. P.V. and D.V. open circuit voltage. Appl. Phys. Lett. 2010, 96, No. 203507.
acknowledge the NOTUR computing facilities of project. (22) Zhou, D.; Sharma, G.; Thomassen, S.; Reenaas, T.; Fimland, B.
numbers NN2867K and NN2875K, which have been used to Optimization towards high density quantum dots for intermediate
band solar cells grown by molecular beam epitaxy. Appl. Phys. Lett.
conduct the calculations presented in this article, and further
2010, 96, No. 061913.
acknowledge Dr.Vishnu for fruitful discussions.

■
(23) Walukiewicz, W.; Shan, W.; Yu, K.; Ager, J., III; Haller, E.;
Miotkowski, I.; Seong, M.; Alawadhi, H.; Ramdas, A. Interaction of
REFERENCES localized electronic states with the conduction band: Band anticrossing
(1) Luque, A.; Marti, A.; Stanley, C. Understanding Intermediate- in II−VI semiconductor ternaries. Phys. Rev. Lett. 2000, 85, 1552.
Band Solar Cells. Nat. Photonics 2012, 6, 146−152. (24) Wang, W.; Lin, A. S.; Phillips, J. D. Intermediate-band
(2) Luque, A.; Marti, A. A metallic intermediate band high efficiency photovoltaic solar cell based on ZnTe: O. Appl. Phys. Lett. 2009, 95,
solar cell. Prog. Photovoltaics 2001, 9, 73−86. No. 011103.
(3) Shockley, W.; Queisser, H. J. Detailed balance limit of efficiency (25) Wang, W.; Lin, A. S.; Phillips, J. D.; Metzger, W. K. Generation
of p-n junction solar cells. J. Appl. Phys. 1961, 32, 510−519. and recombination rates at ZnTe: O intermediate band states. Appl.
(4) Luque, A.; Martí, A. Increasing the efficiency of ideal solar cells by Phys. Lett. 2009, 95, No. 261107.
photon induced transitions at intermediate levels. Phys. Rev. Lett. 1997, (26) Antolín, E.; Martí, A.; Olea, J.; Pastor, D.; González-Díaz, G.;
78, 5014. Mártil, I.; Luque, A. Lifetime recovery in ultrahighly titanium-doped
(5) Palacios, P.; Aguilera, I.; Sánchez, K.; Conesa, J.; Wahnón, P. silicon for the implementation of an intermediate band material. Appl.
Transition-metal-substituted indium thiospinels as novel intermediate- Phys. Lett. 2009, 94, No. 042115.
band materials: prediction and understanding of their electronic (27) Wahnón, P.; Tablero, C. Ab initio electronic structure
properties. Phys. Rev. Lett. 2008, 101, No. 046403. calculations for metallic intermediate band formation in photovoltaic
(6) Green, M. A. Multiple band and impurity photovoltaic solar cells: materials. Phys. Rev. B 2002, 65, No. 165115.
general theory and comparison to tandem cells. Prog. Photovoltaics (28) Ling, C.; Zhou, L. Q.; Banerjee, D.; Jia, H. Band structures of
2001, 9, 137−144. ZnTe: O alloys with isolated oxygen and with clustered oxygen
(7) Shockley, W.; Read, W., Jr. Statistics of the recombinations of impurities. J. Alloys Compd. 2014, 584, 289−294.
holes and electrons. Phys. Rev. 1952, 87, 835−842. (29) Strandberg, R. Evaluation of a selection of intermediate band
(8) Hall, R. N. Electron-hole recombination in germanium. Phys. Rev. materials based on their absorption coefficients. IEEE J. Photovoltaics
1952, 87, 387. 2013, 3, 997−1003.
(9) Lang, D.; Henry, C. Nonradiative recombination at deep levels in (30) Aguilera, I.; Palacios, P.; Sánchez, K.; Wahnón, P. Theoretical
GaAs and GaP by Lattice-Relaxation Multiphonon Emission. Phys. Rev. optoelectronic analysis of MgIn2S4 and CdIn2S4 thiospinels: effect of
Lett. 1975, 35, 1525. transition-metal substitution in intermediate-band formation. Phys.
(10) Wolf, M. Limitations and possibilities for improvement of Rev. B 2010, 81, No. 075206.
photovoltaic solar energy converters: part I: considerations for earth’s (31) Kong-Ping, W.; Shu-Lin, G.; Jian-Dong, Y.; Kun, T.; Shun-Ming,
surface operation. Proc. IRE 1960, 48, 1246−1263. Z.; Meng-Ran, Z.; You-Rui, H.; Rong, Z.; You-Dou, Z. Theoretical
(11) Ekins-Daukes, N.; Honsberg, C.; Yamaguchi, M. In Signature of optoelectronic analysis of intermediate-band photovoltaic material
Intermediate Band Materials from Luminescence Measurements, Proceed- based on ZnY1 − xOx (Y = S, Se, Te) semiconductors by first-
ings of the 31st IEEE Photovoltaic Specialists Conference, 2005; IEEE, principles calculations. Chin. Phys. B 2013, 22, No. 107103.
2005; pp 49−54. (32) Palacios, P.; Wahnón, P.; Pizzinato, S.; Conesa, J. C. Energetics
(12) Strandberg, R.; Reenaas, T. W. Photofilling of intermediate of formation of TiGa3As4 and TiGa3P4 intermediate band materials. J.
bands. J. Appl. Phys. 2009, 105, No. 124512. Chem. Phys. 2006, 124, No. 014711.
(13) Levy, M. Y.; Honsberg, C. Solar cell with an intermediate band (33) Sánchez, K.; Aguilera, I.; Palacios, P.; Wahnón, P. Assessment
of finite width. Phys. Rev. B 2008, 78, No. 165122. through first-principles calculations of an intermediate-band photo-
(14) Hubbard, S.; Cress, C.; Bailey, C.; Raffaelle, R.; Bailey, S.; Wilt, voltaic material based on Ti-implanted silicon: Interstitial versus
D. Effect of strain compensation on quantum dot enhanced GaAs solar substitutional origin. Phys. Rev. B 2009, 79, No. 165203.
cells. Appl. Phys. Lett. 2008, 92, No. 123512. (34) Huang, F.-W.; Sheu, J.-K.; Lee, M.-L.; Tu, S.-J.; Lai, W.-C.; Tsai,
(15) Oshima, R.; Takata, A.; Okada, Y. Strain-compensated InAs/ W.-C.; Chang, W.-H. Linear photon up-conversion of 450 meV in
GaNAs quantum dots for use in high-efficiency solar cells. Appl. Phys. InGaN/GaN multiple quantum wells via Mn-doped GaN intermediate
Lett. 2008, 93, No. 083111. band photodetection. Opt. Express 2011, 19, A1211−A1218.

1461 DOI: 10.1021/acsomega.6b00534

ACS Omega 2017, 2, 1454−1462
ACS Omega Article

(35) Lundqvist, S.; March, N. H. Theory of the Inhomogeneous Electron

Gas; Springer US, 1983; pp 309−389.
(36) Erwin, S. C.; Pederson, M. R. Electronic structure of crystalline
K6C60. Phys. Rev. Lett. 1991, 67, 1610.
(37) Sullivan, J. T.; Simmons, C. B.; Buonassisi, T.; Krich, J. J.
Targeted search for effective intermediate band solar cell materials.
IEEE J. Photovoltaics 2015, 5, 212−218.
(38) Levy, M. Y.; Honsberg, C. Solar cell with an intermediate band
of finite width. Phys. Rev. B 2008, 78, No. 165122.
(39) Levy, M. Y.; Honsberg, C. Intraband absorption in solar cells
with an intermediate band. J. Appl. Phys. 2008, 104, No. 113103.
(40) Jing, T.; Dai, Y.; Ma, X.; Wei, W.; Huang, B. Electronic
Structure and Photocatalytic Water-Splitting Properties of Ag2ZnSn
(S1−x Se x)4. J. Phys. Chem. C 2015, 119, 27900−27908.
(41) Okada, Y.; Ekins-Daukes, N.; Kita, T.; Tamaki, R.; Yoshida, M.;
Pusch, A.; Hess, O.; Phillips, C.; Farrell, D.; Yoshida, K.; et al.
Intermediate band solar cells: Recent progress and future directions.
Appl. Phys. Rev. 2015, 2, No. 021302.
(42) Riffe, D. M. Temperature dependence of silicon carrier effective
masses with application to femtosecond reflectivity measurements. J.
Opt. Soc. Am. B 2002, 19, 1092−1100.
(43) Fonari, A.; Sutton, C. Validation of the Effective Masses
Calculated Using Finite Difference Method on a Five-Point Stencil for
Inorganic and Organic Semiconductors. 2013, arXiv:condensed
matter/1302.4996. arXiv.org e-Print archive. https://arxiv.org/abs/
1302.4996.
(44) Cartoixa, X.; Ting, D.-Y.; McGill, T. Numerical spurious
solutions in the effective mass approximation. J. Appl. Phys. 2003, 93,
3974−3981.
(45) Van Zeghbroeck, B. Principles of Semiconductor Devices; Colarado
University, 2004.
(46) Green, M. A.; Emery, K.; Hishikawa, Y.; Warta, W.; Dunlop, E.
D. Solar cell efficiency Tables (Version 45). Prog. Photovoltaics 2015,
23, 1−9.
(47) Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab
initio total-energy calculations using a plane-wave basis set. Phys. Rev. B
1996, 54, 11169−11186.
(48) Aroyo, M.; Perez-Mato, J.; Orobengoa, D.; Tasci, E.; De La Flor,
G.; Kirov, A. Crystallography online: Bilbao crystallographic server.
Bulg. Chem. Commun. 2011, 43, 183−197.
(49) Aroyo, M. I.; Perez-Mato, J. M.; Capillas, C.; Kroumova, E.;
Ivantchev, S.; Madariaga, G.; Kirov, A.; Wondratschek, H. Bilbao
Crystallographic Server: I. Databases and crystallographic computing
programs. Z. Kristallogr. - Cryst. Mater. 2006, 221, 15−27.
(50) Aroyo, M. I.; Kirov, A.; Capillas, C.; Perez-Mato, J.;
Wondratschek, H. Bilbao Crystallographic Server. II. Representations
of crystallographic point groups and space groups. Acta Crystallogr.,
Sect. A: Found. Crystallogr. 2006, 62, 115−128.
(51) Dudarev, S.; Botton, G.; Savrasov, S. Y.; Szotek, Z.;
Temmerman, W.; Sutton, A. Electronic Structure and Elastic
Properties of Strongly Correlated Metal Oxides from First Principles:
LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO. Phys. Status
Solidi A 1998, 166, 429−443.
(52) Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy
calculations for metals and semiconductors using a plane-wave basis
set. Comput. Mater. Sci. 1996, 6, 15−50.
(53) Liechtenstein, A.; Anisimov, V.; Zaanen, J. Density-functional
theory and strong interactions: Orbital ordering in Mott-Hubbard
insulators. Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 52,
No. R5467.
(54) Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient
approximation made simple. Phys. Rev. Lett. 1996, 77, 3865.

1462 DOI: 10.1021/acsomega.6b00534

ACS Omega 2017, 2, 1454−1462
 Computational Modeling of New bulk materials for the Intermediate Band Solar cells

Murugesan Rasukkannu1, Dhayalan Velauthapillai1, Ponniah Vajeeston2

1
Western Norway University of Applied Sciences, Department of Computing, Mathematics
and Physics, Inndalsveien 28, Box 5063, Bergen, Norway
2
Center for Materials Science and Nanotechnology, Department of Chemistry, University of
Oslo, Box 1033 Blindern N-0315, Oslo, Norway

Supporting information, tables, list of computed compounds and figures

The wide-band semiconductors AsCs3Se4, Al2HgSe4, C2Te2F4, PdPbF4, AlMoVO7 and

Ag6SiSO8 have the total bandgap vary from 3.26 to 3.51 eV (see Table S1). Figure S5(a-f)
shows the calculated band structure with IB of AsCs3Se4, Al2HgSe4, C2Te2F4, PdPbF4,
AlMoVO7 and Ag6SiSO8 respectively. The calculated values of Evi, Eci, ∆Ei and the total
bandgaps are presented in . The bandgap types of over six compounds are the direct bandgap
except for the indirect bandgap of C2Te2F4 and PdPbF4. From figure S5b, the calculated
values for Al2HgSe4 are: total direct bandgap is 3.28 eV, whereas the bandgap Evi is 1.41 eV.
The transition between IB to CB is fast because the bandgap Eci is 0.04 eV. However, the
width of IB is 1.83 eV, ∆Ei in Al2HgSe4, which is much higher than Eci and Evi.

Calculated electronic band structure of (a) AsCs3Se4, (b) Al2HgSe4, (c) C2Te2F4 and
Figure S 1
(d) PdPbF4. (e) AlMoVO7 and (f) Ag6SiSO8. The fermi level is set to zero.

S1
Table S1. Wide-band 2 semiconductors with intermediate band ranging from 3.15 eV to 3.51
eV

Serial Chemical Pearson Space Bandgap Bandgap Width of Total Bandgap

no. Formula symbol group (Evi) IB Bandgap type
number (Eci)
∆Ei (Eg)

1. AsCs3Se4 oP32 62 1.49 1.04 0.73 3.26 DB

2. Al2HgSe4 tI14 121 1.41 0.04 1.83 3.28 DB

3. C2Te2F4 mP32 4 1.67 1.08 0.58 3.33 ID

4. PdPbF4 tI24 140 1.92 0.8 0.61 3.33 ID

5. AlMoVO7 oP40 62 2.31 0.72 0.46 3.49 DB

6. Ag6SiSO8 tI64 141 0.16 0.71 2.64 3.51 DB

Ground state structure of Ag2ZnSnS4:

In literature two types of tetragonal structures I-4 (kesterite-type; space group 82) and I-42m
(stannite-type; space group 121) are described for Ag2ZnSnS4. Both of these two
modifications are having similar atomic arrangement (see Figure S 2 ) and are highlighted by
square box in Figure S 2. Our total energy calculation predicted that kesterite-type structure is
energetically favourable for Ag2ZnSnS4 compound (see Figure S 3). This finding is
consistence with the recent experimental findings by Gong et al. [1] The calculated structural
parameters and atomic positions are well fitted with the experimental findings. The involved
energy difference between the two structures is 0.14 eV/f.u.

S2
Figure S 2 Crystal structures of tetragonal Ag2ZnSnS4 in I-4and I-42m structure viewed along
[001]. Both of these two modifications are having similar atomic arrangement and are
highlighted by square box. The atomic label for the different kinds of atoms is given in the
illustration.

Figure S 3 Calculated unit cell volume vs. total energy (per formula unit; f.u.) curves for
Ag2ZnSnS4 in I-4and I-42m structure arrangements; structure types are labelled on the
illustration.

S3
Figure S 4 Band structure of tetragonal Ag2ZnSnS4 in I-4 space group. The Fermi level is set
to zero.

Figure S 5 Band structure of tetragonal Ag2ZnSnS4 in I-42m space group. The Fermi level is
set to zero.

S4
 Table S2 List of Compounds with Intermediate band considered in this study are listed
bellow. The chemical formula, pearson symbol, space group number, Evi- Energy gap
between top of the valence band to bottom of an intermediate band, Eci- Energy gap between
top of the intermediate band to bottom of the conduction band, Ei1-Ei2- gap between two IBs,
∆Ei1 and ∆Ei2- bandwidth of the intermediate bands , Eg-total bandgap between top of the
valence band and bottom of the conduction band, ID-indirect bandgap type, DB-direct
bandgap type are listed

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of Total Band
no. Formula symbol group (Evi) gap IBss Bandgap gap type
number (Eci)
(Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

1. AgAsSe2 hR4 166 0.13 0.02 - 3.66 3.81 ID

2. AgClO4 tI12 121 3.60 0.57 0.13 2.59, 2.28 9.17 ID

3. AgPXe2F10 tI56 140 2.48 0.72 2.39 0.99, 1.12 7.7 DB

4. AgF2 oP12 61 1.03 1.15 - 1.43 3.61 DB

5. AgF3 hP24 178 1.24 4.13 - 0.77 6.14 DB

6. AgKF4 tI24 140 2.13 4.12 - 0.19 6.44 DB

7. AgNaF4 tI24 140 1.78 4.01 - 0.36 6.15 DB

8. AgIO4 tI24 88 0.77 1.27 1.59 2.13, 3.26 9.02 ID

9. AgTcO4 tI24 88 2.34 0.35 0.8 0.98, 3.45 7.92 ID

10. Ag2GeBaS4 tI16 121 0.90 0.35 - 1.16 2.41 ID

11. Ag2HgI4 tI14 121 1.43 1.31 - 0.89 3.63 DB

12. Ag2KSbS4 tI16 121 0.81 1.08 - 0.94 2.93 ID

13. Ag2ZnSnS4 tI16 121 0.47 0.57 - 1.66 2.70 DB

14. Ag4TeSO4 cP40 198 1.06 0.44 - 2.17 3.67 DB

15. Ag6SiSO8 tI64 141 0.16 0.71 - 2.64 3.51 DB

16. AlAsO4 tI12 121 4.22 1.82 - 1.92 7.96 DB

17. AlH12N3O15 cI248 206 3.38 1.22 - 0.58 5.18 DB

S5
 18. Al2HgS4 tI14 121 2.0 0.03 - 1.64 3.64 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type
(Eci) ∆Ei1, ∆Ei2
number
(Ei1-Ei2) (Eg)

19. AsBiO4 tI24 88 2.81 0.6 - 4.08 7.49 ID

20. Al2HgSe4 tI14 121 1.41 0.04 - 1.83 3.28 DB

21. AsBO4 tI12 82 4.25 1.72 - 1.48 7.45 ID

22. AsCsF4 mP12 4 4.62 0.39 - 1.04 6.05 DB

23. AsCsF6 hR8 148 5.11 3.49 - 0.67 9.27 DB

24. AsCuF7 oI36 74 2.18 2.06 1.01 0.85, 1.17 7.27 DB

25. AsDyO4 tI24 141 3.61 0.65 - 2.04 6.30 DB

26. AsF3 oP16 33 5.15 0.28 - 2.79 8.22 ID

27. AsF5 hP12 194 4.55 3.82 - 0.88 9.25 DB

28. AsF6I5 mS48 15 1.39 2.11 1.22 0.59, 0.27 5.58 DB

29. AsInF6 hR8 148 3.33 2.25 1.53 0.65, 1.26 9.02 ID

30. AsK1F6 hR8 166 4.76 3.63 - 0.90 9.29 DB

31. AsRbF6 hR8 166 4.94 3.60 - 0.75 9.29 DB

32. AsTlF6 hR8 148 4.56 1.55 - 0.64 6.75 ID

33. AsKrF7 mP36 14 2.44 3.79 2.32 0.17, 0.48 9.20 DB

34. AsH6NO4 tI48 122 4.12 1.16 - 1.9 7.18 ID

35. AsHoO4 tI24 141 3.60 0.73 - 2.04 6.37 DB

36. AsLuO4 tI24 141 3.50 0.89 - 2.06 6.45 DB

37. AsTbO4 tI24 141 3.64 0.63 - 2.04 6.31 DB

38. AsYO4 Ti24 141 3.65 0.54 - 1.93 6.12 DB

39. As2Cl4F6 tP24 85 2.84 2.34 2.35 0.22, 0.75 8.50 ID

S6
Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type
(Eci) ∆Ei1, ∆Ei2
number
(Ei1-Ei2) (Eg)

40. As4C4F12 tP40 137 3.31 0.43 - 2.84 6.58 DB

41. As3Mg4NaO12 tI80 122 3.19 1.13 - 2.60 6.92 DB

42. As2KF7 mP40 14 4.78 0.28 - 2.92 7.98 DB

43. AuLiF4 mP24 15 2.59 0.41 2.41 0.37, 2.84 8.62 DB

44. AuLiF4 mS24 15 2.60 0.45 2.36 0.43, 2.9 8.74 ID

45. AuKF6 hR8 166 2.20 4.43 - 0.39 7.02 ID

46. AuTlF6 tP64 92 1.80 0.41 1.17 3.4, 1.94 8.72 ID

47. Au2BaO4 tI28 88 1.69 0.11 - 1.77 3.57 ID

48. Au2Cs2Br6 tI20 139 0.67 1.23 - 0.81 2.71 DB

49. Au2CaF12 tP15 99 1.72 4.31 - 0.84 6.87 DB

50. Au2CaO4 tI28 88 1.81 0.18 - 1.65 3.64 ID

51. Au2CdF12 mS60 12 2.0 2.72 - 0.36 5.08 DB

52. Au2CdF8 tP22 127 2.33 1.2 - 0.72 4.25 DB

53. Au2Cs2Cl6 tI20 xx 0.93 1.72 - 0.73 3.38 DB

54. Au2CsF7 mS40 15 2.29 2.07 0.38 0.21, 0.12 5.07 DB

55. Au2Cs2I6 tI20 139 0.64 1.01 - 0.7 2.35 ID

56. Au2HgF8 tP22 127 2.1 0.21 1.21 2.88, 2.25 8.65 DB

57. Au2MgF8 mP22 14 2.45 0.79 2.26 0.5, 2.94 8.94 DB

58. Au2NiF8 mP22 14 2.24 0.41 1.58 0.63, 3.57 8.43 DB

59. Au2ZnF8 mP22 14 2.24 0.02 1.85 0.65, 3.25 8.01 DB

60. Au3LaF12 hR32 167 2.55 0.39 2.59 0.22, 1.95 7.70 ID

61. BClF6 mP32 14 3.32 4.37 - 0.65, 8.34 DB

S7
Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type
(Eci) ∆Ei1, ∆Ei2
number
(Ei1-Ei2) (Eg)

62. BSF7 oP36 62 4.94 1.22 1.75 0.34, 0.43 8.68 DB

63. BN1F8 oP40 57 2.91 3.34 1.4 0.18, 0.16 7.99 DB

64. B2F4 mP12 14 4.9 2.01 - 0.09 7.00 DB

65. Co4B6O13 cI46 217 3.72 0.89 - 2.25 6.86 ID

66. Zn4B6O13 cI46 217 4.04 1.97 - 1.12 7.13 ID

67. BiF5 tI12 87 1.98 3.73 - 1.38 7.09 ID

68. BrF3 oS16 36 2.17 3.08 0.8 0.49, 0.7 7.24 ID

69. BrF5 oS24 63 3.47 3.35 1.36 0.39, 0.49 9.06 ID

70. Ca2U6K8O24 cI40 229 2.95 0.37 - 1.90 5.22 ID

71. Ca3Te2Zn3O12 cI160 230 2.46 1.74 - 1.68 5.88 ID

72. CdPdF6 aP8 148 2.27 1.72 2.26 0.52, 1.91 8.69 ID

73. CdPtF6 hR8 148 2.74 0.95 0.68 0.66, 2.33 7.36 DB

74. CdSnF6 hR8 148 3.59 0.76 0.95 2.01, 1.93 9.24 ID

75. CdTiF6 hR8 148 4.92 0.98 0.79 0.24, 2.55 9.48 ID

76. Cd4OF6 tP22 137 2.09 0.36 - 5.28 7.73 DB

77. Cd4P6N12S cI46 217 3.08 0.42 - 0.87 4.37 ID

78. CeZrF7 mP18 4 4.24 1.05 - 0.28 5.57 ID

79. SnClF oP12 62 3.47 1.58 - 3.09 8.14 DB

80. ClF mP8 14 2.13 3.87 - 1.07 7.07 DB

81. ClF3 oP16 62 2.59 2.77 1.58 0.3, 0.73 7.97 ID

82. SbClF8 aP20 2 3.17 3.46 0.97 0.81, 0.72 9.13 ID

83. Hg3 Se2Cl2 cI28 199 1.75 0.65 - 1.92 4.32 ID

S8
Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type
(Eci) ∆Ei1, ∆Ei2
number
(Ei1-Ei2) (Eg)

84. Hg3Te2Cl2 cI28 199 1.90 0.41 - 1.6 3.91 DB

85. Li2ZnCl4 cF56 227 4.56 0.58 - 1.73 6.87 DB

86. CoF3 hR8 167 1.49 2.44 - 3.10 7.03 ID

87. CrNbF6 tI16 139 1.34 0.19 - 1.26 2.79 DB

88. CsCuF4 tI24 140 1.82 4.60 - 0.11 6.53 ID

89. CsHgF3 cP5 221 0.75 1.00 - 4.61 6.36 DB

90. Cs2HgF4 tI14 139 2.05 0.88 - 2.56 5.49 ID

91. Cs2GeF6 cF36 225 6.01 1.64 - 1.08 8.73 DB

92. Cs3Tl F6 tI20 139 3.34 1.78 - 0.78 5.90 ID

93. CuF2 mP6 14 1.75 0.98 - 1.38 4.11 DB

94. HOF oP12 19 3.23 2.91 - 0.66 6.80 ID

95. PbIF tP6 129 2.17 0.53 - 3.45 6.15 DB

96. NOF oP12 19 3.21 3.06 1.78 0.24, 0.64 8.93 ID

97. TcO3F mP20 14 2.48 1.06 1.74 1.09, 1.55 7.92 ID

98. HNF2 oP16 29 4.41 0.88 - 1.62 6.91 DB

99. PHF2 oP16 19 3.83 0.36 0.73 2.43, 1.64 8.99 ID

100. HgF2 cF12 225 0.98 3.21 - 4.08 8.27 DB

101. KrF2 tP6 136 2.79 4.13 - 0.59 7.51 ID

102. KrF2 tI6 139 2.89 4.08 - 0.80 7.77 ID

103. Pb2OF2 tP20 105 0.89 0.36 - 6.3 7.55 ID

104. SeOF2 oP16 29 4.15 0.88 0.99 1.63, 1.00 8.65 DB

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S9
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

105. XeF2 tI6 139 2.74 3.60 - 0.88 7.22 ID

106. FeF3 cF64 227 2.80 1.34 - 2.26 6.40 ID

107. FeF3 hR8 167 2.71 1.14 - 2.44 6.29 DB

108. FeF3 hR32 167 2.77 1.19 - 2.40 6.36 DB

109. IF3 oP16 62 1.78 2.10 0.39 1.36, 1.58 7.21 ID

110. NiF3 hR8 167 1.24 2.54 2.84 0.62, 0.17 7.41 ID

111. RhF3 hP12 150 1.30 1.61 0.16 1.00, 1.56 5.63 ID

112. N2H8F4 hR14 166 5.27 1.27 - 0.53 7.07 ID

113. HfF4 mS60 15 5.39 0.31 - 1.50 7.20 ID

114. K2PdF4 mS14 12 3.09 1.48 - 0.19 4.76 ID

115. NaSbF4 mP24 14 4.34 0.33 - 2.40 7.07 ID

116. Na2PdF4 mP14 14 2.67 1.46 - 0.13 4.26 ID

117. TcOF4 hP36 176 1.97 1.49 1.35 0.59, 1.44 6.84 DB

118. PdF4 oF40 109 1.05 4.67 - 1.28 7.00 ID

119. SnF4 tI10 139 2.74 1.47 - 3.77 7.98 ID

120. VF4 mP10 14 1.92 1.74 - 3.61 7.27 DB

121. XeF4 mP10 14 2.81 4.10 0.04 0.57, 0.26 7.78 DB

122. KTeF5 oP28 57 5.24 1.14 - 1.20 7.58 DB

123. NaTeF5 oP28 62 5.25 1.21 - 1.36 7.82 ID

124. Sn2OF5 mS32 12 1.56 1.10 0.25 1.51, 1.32 5.74 ID

125. PdRb3F5 tP18 127 2.87 1.51 - 0.05 4.43 ID

126. SbSrF5 oP28 57 4.77 0.70 - 2.02 7.49 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S10
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

127. Rb2GeF6 hP9 164 5.77 2.30 - 1.10 9.17 ID

128. Rb2GeF6 cF36 225 5.94 1.96 - 1.22 9.12 DB

129. KNbF6 tP16 116 5.60 2.22 - 0.12 7.94 ID

130. LiNbF6 hR8 148 5.48 2.60 - 0.21 8.29 DB

131. Li2TiF6 tP18 136 4.88 1.58 1.54 0.16, 0.31 8.47 DB

132. MoF6 oP28 62 4.06 1.06 3.84 0.11, 0.16 9.23 DB

133. MoF6 cI14 229 4.10 0.49 3.78 0.12, 0.38 ID

134. P3N3F6 oP48 62 5.69 0.24 - 1.51 7.44 DB

135. NiSrF6 hR8 166 1.65 5.88 - 0.44 7.97 DB

136. Sn2F6 cF32 221 2.26 0.54 1.01 2.06, 1.20 7.07 ID

137. TeF6 oP28 62 4.37 4.58 - 0.54 9.49 DB

138. WF6 oP28 62 5.04 3.79 - 0.14 8.97 DB

139. Xe2F6 mP16 14 2.56 3.97 0.51 0.22, 0.29 7.55 ID

140. K2NbF7 mP40 62 4.93 0.68 1.48 0.10, 0.13 7.32 DB

141. K2PaF7 mS40 15 3.99 2.84 - 0.64 7.47 ID

142. K2TaF7 oP40 62 5.68 1.05 - 0.17 6.90 DB

143. NiRb3F7 tP22 127 0.78 4.91 - 0.15 5.84 ID

144. Pb2RhF7 mP40 14 2.85 1.06 1.27 0.38, 3.01 8.57 DB

145. TiRb3F7 tP22 127 3.52 1.80 - 0.04 5.36 DB

146. SbXeF7 mP36 14 2.79 3.44 1.69 0.27, 0.56 8.75 DB

147. SnTlF7 mP36 14 1.63 1.93 - 3.69 7.25 DB

148. SrTaF7 mP18 11 5.66 0.21 1.46 0.19, 0.25 7.77 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S11
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

149. Pb5I2F8 hR15 160 2.90 0.87 - 3.53 7.30 ID

150. K3TaF8 hP24 186 3.98 0.09 1.48 0.06, 0.30 5.91 DB

151. Sn3F8 mP22 14 2.70 0.83 0.85 0.95, 3.06 8.39 DB

152. NbSeF9 hR44 146 5.53 1.99 0.68 0.62, 0.09 8.91 DB

153. Na3Ga3Te2O12 cI160 230 1.91 0.97 - 2.00 4.88 DB

154. Hg3TeO6 CI160 230 0.59 0.39 - 3.90 4.88 DB

155. LiO3I tP40 86 3.59 0.68 - 3.11 7.38 DB

156. LiO3I hP10 173 3.65 2.04 - 2.53 8.22 ID

157. K3SbS4 cI16 217 2.14 1.58 - 0.39 4.11 ID

158. Li2WO4 tI12 141 4.12 1.43 - 0.97 6.52 DB

159. Li3NbO4 cI64 197 4.03 1.65 - 1.17 6.85 DB

160. Li3Nd3W2O12 cI160 230 3.28 0.22 - 0.96 4.46 DB

161. Li3TaO4 mS64 15 4.66 0.69 - 1.18 6.53 ID

162. Li3VO4 oP16 31 4.02 0.59 0.49 0.20, 0.80 6.10 ID

163. Li6Zr2O7 mS60 15 3.92 0.50 - 2.40 6.82 DB

164. Li7TaO6 aP14 146 4.56 0.25 - 0.64 5.45 ID

165. Zn8P12N24O2 cI46 217 3.44 0.57 - 0.25 4.26 ID

166. Na3SbS4 cI16 217 1.92 1.27 - 0.42 3.61 ID

167. Na3SbSe4 cI16 217 1.02 1.24 - 0.71 2.97 DB

168. ZnSr2WO6 cF40 225 3.05 1.31 - 1.01 5.37 ID

169. AgBiSe2 hR4 166 0.44 0.08 - 3.36 3.88 ID

170. AgBiTe2 hR4 166 0.17 0.09 - 3.27 3.53 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S12
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

171. AgCN3O2 oP28 57 3.18 0.61 - 0.46 4.25 DB

172. AgCuPO4 oP56 61 1.27 0.61 - 0.74 2.62 DB

173. AgK2SbS4 oP32 118 1.52 1.03 - 0.47 2.97 DB

174. AgN3O4 oP64 61 2.67 1.19 1.04 0.28, 2.18 7.36 DB

175. AgP4TaO13 oP76 19 3.41 0.70 - 0.49 4.60 DB

176. Ag3AsS4 oP16 31 0.73 1.04 - 1.00 2.77 DB

177. AlAsH4O6 oP96 61 3.66 1.2 - 2.19 7.05 DB

178. AlCl4NS2 oP32 62 2.14 0.13 2.88 0.10, 0.4 5.65 DB

179. AlCsSiO4 oP28 36 1.21 2.07 - 1.39 4.54 DB

180. AlMoVO7 oP40 62 2.31 0.72 - 0.46 3.49 DB

181. Al2Ca2Sn2O9 oP60 60 2.45 0.78 - 2.91 6.14 DB

182. Al5NaTi2O12 oP40 55 3.13 0.54 - 1.27 4.94 DB

183. AsCl3 oP16 19 4.04 1.97 - 0.84 6.85 ID

184. AsCoSe oP24 61 0.46 0.30 - 4.43 5.19 ID

185. AsCs3Se4 oP32 62 1.49 1.04 - 0.73 3.26 DB

186. AsZn2HO5 oP36 58 2.65 1.01 - 2.71 6.37 ID

187. AsLiZnH2O5 oP40 33 3.41 0.83 - 2.22 6.46 DB

188. AsNaH4O5 oP44 19 3.87 1.33 - 1.92 7.12 ID

189. AsNH6O4 oP48 19 3.41 1.00 - 1.71 6.12 DB

190. AsLiMgO4 oP28 62 3.46 1.28 - 2.00 6.74 DB

191. AsLiNiO4 oP28 62 2.79 1.03 - 2.35 6.17 DB

192. AsLi2NaO4 oP16 31 3.92 1.51 - 1.82 7.25 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S13
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

193. AsRbSnO5 oP64 33 1.83 0.72 - 3.94 6.49 DB

194. AsSbO5 oP28 19 1.77 1.00 - 4.22 6.99 DB

195. AsRb3Se4 oP32 62 1.32 0.98 - 0.97 3.15 DB

196. As2MgXe2F16 oP42 55 2.98 3.27 0.93 0.44, 0.6 8.22 DB

197. As2O5 oP28 92 1.46 1.17 - 6.65 9.28 DB

198. Au K1C4 N4H2O oP52 19 4.29 1.17 0.3 0.05, 0.36 5.87 DB

199. BaTe2F10 mS52 15 4.90 1.93 1.15 7.98 ID

200. BaZr2F10 mS52 15 5.75 0.37 1.47 7.59 ID

201. BaSb2F12 aP15 1 4.07 2.65 1.06 0 7.78 DB

202. BaSbF5 oP28 57 4.73 0.22 1.84 6.79 ID

203. BaGeF6 hR8 166 5.55 3.11 0 8.66 DB

204. BaNiF6 hR8 166 1.72 6.01 0.37 8.09 DB

205. BaPbF6 hR8 166 2.86 5.02 0 7.88 DB

206. BaSnF6 hR8 148 4.98 3.52 0 8.50 DB

207. BaTeF6 oF128 43 4.79 1.67 1.26 7.72 ID

208. BaTiF6 hR8 166 4.80 0.94 1.6 0.14, 0.33 7.81 ID

209. BaZrF6 mP32 14 6.32 0.41 0.274 0.53, 0.146 7.68 DB

210. BaZrF6 oS32 67 6.26 0.35 - 0.64 7.25 ID

211. BaTm2F8 mS22 12 1.98 5.36 0 7.34 ID

212. Ba2PdF6 oS36 64 2.84 2.04 - 4.88 9.76 ID

213. Ba2ZrF8 oP44 62 5.95 1.1 - 0 7.05 DB

214. Ba2SrTeO6 hR10 225 3.16 1.96 - 5.12 10.24 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S14
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

215. Ba3In2F12 tP34 127 4.70 0.9 0.52 1.1, 0.28 7.50 DB

216. BiClF8 aP20 2 2.22 4.12 0.82 0.36, 0.83 8.35 DB

217. BiCsF6 hR8 148 2.92 5.5 - 0 5.5 DB

218. BiKF6 tP16 116 2.90 5.2 - 0.35 8.45 DB

219. BiLiF6 hR8 148 2.75 6.14 - 0 8.89 DB

220. BiNaF6 hR8 148 2.89 5.74 - 0 8.63 ID

221. BiRbF6 hR8 148 2.79 5.61 - 0 8.40 DB

222. BiKrF7 mP36 14 2.438 5.11 0.38 0.212, 0.41 8.55 DB

223. BiNa3O3 cI56 217 2.89 0.37 0.65 1.3, 1.58 6.79 DB

224. Bi24Pb2O40 cI66 197 1.52 1.4 0.73 5.63 9.28 ID

225. Bi4Si3O12 cI76 220 3.93 1.59 - 2.1 7.62 DB

226. CsBrF6 hR8 148 4.03 3.34 - 0.31 7.68 DB

227. PbBrF tP6 129 2.72 0.33 3.82 6.75 DB

228. Sn3BrF5 mP36 14 3.21 0.3 - 3.96 7.47 DB

229. CsBr2F tP4 123 1.77 1.34 - 1.41 4.52 DB

230. GeBr2F10 mP26 14 2.85 2.73 1.85 0.8,0.19 8.42 ID

231. Hg3Te2Br2 cI28 199 1.73 0.47 - 1.48 3.68 DB

232. CBr3F oP20 62 3.27 0.23 1.13 0.37, 0.92 5.92 DB

233. C12SeF10 mP46 4 2.78 0.54 - 1.74 5.06 DB

234. C12Ru4Se4 O12 cI64 217 2.19 1.32 0.93 0, 1.33 5.77 ID

235. CClF3 oS20 36 6.55 0.7 - 0.47 7.72 ID

236. CCl2F2 oF40 43 4.73 0.57 - 0.66 5.96 DB

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type

S15
 number (Eci) (Ei1-Ei2) ∆Ei1, ∆Ei2 (Eg)

237. CCl3F oP40 61 4.91 0.26 0.76 0.33, 0.62 6.88 DB

238. CF3I oS40 64 3.71 1.78 - 0.37 5.86 ID

239. CIF7 mP36 14 4.65 2.41 - 1.22 8.28 DB

240. C2O3F2 oP56 19 5.27 0.68 - 0.47 6.42 DB

241. C2Te2F4 mP32 4 1.67 1.08 - 0.58 3.33 ID

242. C2Te2F6 mP40 14 2.41 1.01 0.22 0.35, 0.83 4.82 DB

243. K6C60 cI132 0.61 0.28 - 0.39 1.28 ID

244. CaPdF6 hR8 148 2.62 4.51 - 0.24 7.37 ID

245. CaPtF6 hR8 148 3.17 2.77 - 0.25 6.19 ID

246. CaSnF6 hR8 148 4.85 4.07 - 0 8.92 DB

247. AgAsF7 P36 62 1.46 1.35 1.83 0.92,1.27 6.83 DB

248. AgSbF6 cI64 206 3.37 1.29 0.94 1.92, 1.45 8.97 DB

249. AgTiF6 aP8 2 1.46 0.89 2.64 0.52, 0.20 5.73 DB

250. AsNaF6 cF32 225 4.93 3.42 - 0.87 9.22 DB

251. As2MnF12 tI60 141 4.01 1.4974 - 1.2119 6.7258 DB

252. AuTh2F11 tI56 139 2.59 0.24 3.00 0, 1.67 7.51 DB

253. PbF4 tI10 139 1.86 3.31 - 3.15 8.32 ID

254. AuKF4 tI24 140 2.88 2.24 - 0.2614 5.39 DB

255. AuNaF4 tI24 140 2.61 2.03 - 0.401 5.05 DB

256. AuRbF4 tI24 140 2.96 2.227 - 0.23 5.42 DB

257. Au2BaF12 cP60 224 1.79 1.03 3.12 0.7, 0.5 7.14 DB

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type
(Eci) ∆Ei1, ∆Ei2
number
(Ei1-Ei2) (Eg)

S16
258. Au2BaF8 tI44 82 2.96 0.41 2.29 0.25, 2.38 8.29 ID

259. BaPdF4 tI24 140 2.56 1.74 - 0.39 4.69 ID

260. BaTaF7 cP72 205 5.79 1.49 - 0.21 7.49 DB

261. BiKF4 cF96 225 3.25 0.45 - 3.30 6.55 DB

262. BiKF6 cI64 206 2.90 5.07 - 0.58 8.55 ID

263. BrKF4 tI24 140 3.12 2.52 - 0.85 6.49 ID

264. BrRbF4 tI24 140 3.31 1.92 - 0.85 6.08 DB

265. Cs2Br2F2 tI12 139 2.52 2.05 - 0.26 4.83 ID

266. CaPdF4 tI24 140 2.22 1.89 - 0.49 4.60 DB

267. CaPbF6 cF32 225 3.41 4.63 - 0.64 8.68 DB

268. CaSnF6 cF32 225 4.82 3.28 - 0.8 8.9 DB

269. TaCl4F tI48 82 3.21 0.49 1.72 0.58, 0.54 6.54 ID

270. Cs3TlF6 tI20 139 3.32 1.73 - 0.8 5.85 ID

271. KYb3F10 cF112 225 0.96 0.39 6.27 0.07, 0.81 8.5 DB

272. KSb4F13 tI36 82 4.66 0.9 - 2.91 8.47 ID

273. Rb2HgF4 tI14 139 1.96 0.37 - 2.81 5.14 DB

274. PbPdF4 tI24 140 1.92 0.8 - 0.61 3.33 ID

275. PdSrF4 tI24 140 2.37 1.8 - 0.43 4.60 DB

276. Rb2GeF6 cF36 225 5.92 1.96 - 1.20 9.08 DB

277. K2NiF6 cF36 225 2.22 5.2 - 0.33 7.75 ID

278. NaSbF6 cP32 225 4.86 3.38 - 0.9 9.14 DB

279. NiRb2F6 cF36 225 2.29 4.90 - 0.24 7.43 ID

Serial Chemical Pearson Space Bandgap Bandgap Multibands Width of IBs Total Band
no. Formula symbol group (Evi) gap Bandgap gap type
(Eci) ∆Ei1, ∆Ei2
number
(Ei1-Ei2) (Eg)

S17
280. PdRb2F6 cF36 225 2.84 3.69 - 0.29 6.82 DB

281. Rb3TlF6 tI20 139 3.16 1.63 - 0.97 5.76 ID

282. Pb2F6 tP16 116 1.96 1.10 2.40 1.23, 1.89 8.58 DB

List S1. List of computed compounds (in total 2100) considered in this study with their ICSD
number:

Ag5Cl3P4S6-416586; Ag6Ca6N-78395; AgAlO2-160643; AgAlO2-99688; AgAlS2-28744;

AgAlS2-604692; AgAlS2-604694; AgAlS2-604698; AgAlSe2-28745; AgAlSe2-604704;
AgAlSe2-604706; AgAlTe2-28746; AgAl2Pr-604688; AgAsF7-62510; AgAsHg2O4-413087;
AgAsS2-18101; AgAsSe2-20087; AgAs2Nd-174360; AgAs2Pr-98736; AgAs2Sm-174361;
AgAuCl6Cs2-26162; AgAuF4-90071; AgAuTe2-55250; AgBF4-415320; AgBF5-80645;
AgBF5-80646; AgBa-57342; AgBaO9P3-50672; AgBe2-109313; AgBiCr2O8-8224;
AgBiCr4O4-14233; AgBiCr4O4-14234; AgBiO3-89432; AgBiSe2-26518; AgBiTe2-43266;
AgBrHgS-411773; AgBr3Cs2-150288; AgBr3Rb2-150287; AgCN-85783; AgCNO-23833;
AgCNO-260378; AgCN3O2-408288; AgC2F6H2N2Sb-63287; AgC2H2N3O-63100;
AgC2KN2S2-280587; AgC2N3-68453; AgCaGe-421236; AgCaSb-56982; AgCdO4V-401350;
AgCd2GaS4-90459; AgClO2-15407; AgClO3-30227; AgClO4-100280; AgClO4-185363;
AgCl3Cs2-150286; AgCl3Rb2-280031; AgCrO2-4149; AgCrS2-24797; AgCrSe2-24799;
AgCrSe2-42397; AgCrTe2-605002; AgCsF3-23154; AgCsO-25745; AgCsO-49754; AgCsSe4-
87464; AgCs2F4-16254; AgCs2I3-150291; AgCuO4P-35590; AgCuO4V-419202; AgCuS-
66581; AgCuTe2-42482; AgDySe2-605083; AgErS2-423921; AgErSe2-951; AgEu-58257;
AgEuO4Ti-78720; AgF0PXe2-412662; AgF2Sb2-65186; AgF2Ta2-62543; AgF2-20453; AgF2-
6277; AgF2-66014; AgF3-80477; AgF3Rb-23153; AgF3Zn-28950; AgF4K-72715; AgF4K-
9904; AgF4Na-9903; AgF6Pd-51507; AgF6Sb-28676; AgF6Sb-411795; AgF6Ti-51506;
AgF7Ir-79880; AgFeO2-31919; AgFeO6Se2-90414; AgFeS2-156643; AgFeS2-56263; AgFeS2-
605138; AgGaSe2-28748; AgGaTe2-605230; AgGdSe2-602138; AgH2O4V-75941;
AgH4NS4W-84370; AgHf2-163152; AgHgIS-54796; AgHg2NO5-89685; AgHg2O4P-2208;
AgHg3O6Sb-170764; AgHoSe2-156419; AgHoSe2-605365; AgIO4-52380; AgISe3-414116;
AgITe3-414117; AgI2Tl-26318; AgI3K2-1969; AgI3Rb2-150290; AgI3Tl2-78929; AgInO2-
202429; AgInS2-28750; AgInS2-32655; AgInS2-51618; AgInSe2-28751; AgInSe2-604401;
AgInTe2-28752; AgIn2-58282; AgKO-188532; AgK2S4Sb-82144; AgLi-247145; AgMnO4V-
246202; AgMo6S8-600661; AgMo6Se8-600325; AgNO3-1685; AgNO3-374; AgN3-183201;
AgN3O4-419628; AgNaO-40153; AgNbO3-55643; AgNiO2-73974; AgNiSe2-605616;
AgNiTe2-605619; AgO-202055; AgO3P4Ta-86892; AgORb-188533; AgORb-40155; AgORb-
49753; AgO2Rh-261561; AgO2Sc-422442; AgO2Yb-163472; AgO3Sb-245292; AgO3Ta-
40830; AgO4Re-280086; AgO4Tc-281321; AgO5SeV-417773; AgPS4Zn-48197; AgRbSe4-
87463; AgS2Yb-27090; AgS2Yb-27091; AgSbTe2-170663; AgSbYb-83983; AgSc6Te2-

S18
94859; AgSeTl-100710; AgSe2Tb-605827; AgSr-58358; AgTeTl-23367; AgTe2Y6-160181;
AgTe3-37186; AgTh2-58367; AgYb-58377; AgZr2-58391; Ag2Al7Ca3-104173; Ag2AsKO4-
409793; Ag2BaGeS4-10040; Ag2BaGe2-25318; Ag2BaSn2-25332; Ag2BaTe2-246048;
Ag2Ba3-108847; Ag2BiO3-410665; Ag2BrNO3-1311; Ag2CaGe2-25316; Ag2CdGeS4-152753;
Ag2CeSi2-106693; Ag2CeSi2-52551; Ag2ClNO3-8013; Ag2Cl6Cs2-66067; Ag2Cl6Re-156662;
Ag2Cl6Re-249357; Ag2CrO4-16298; Ag2Cu2O3-51502; Ag2Dy-57380; Ag2Er-58252;
Ag2EuSi2-106697; Ag2FeS4Sn-42534; Ag2Gd-104473; Ag2GdSi2-52574; Ag2GeO3-167332;
Ag2Ge2Nd-154451; Ag2Ge2Pr-154449; Ag2Ge2Sr-25317; Ag2H3IO6-155415; Ag2H4O2S3-
408949; Ag2HgI4-6069; Ag2HgSe4Sn-95094; Ag2Ho-58278; Ag2INO3-8075; Ag2I6O8Ti-
420852; Ag2KPS4-420033; Ag2KS4Sb-82143; Ag2LaSi2-52587; Ag2La2O0Ti3-74194; Ag2Lu-
605531; Ag2MnO4-35762; Ag2Nb4O-180731; Ag2NdSi2-106695; Ag2NiO2-160574;
Ag2O0UW2-98550; Ag2OTa4-180734; Ag2O3Si-36589; Ag2P2STi2-84606; Ag2PrSi2-106694;
Ag2S4SnZn-605734; Ag2Sc-605791; Ag2Se-15213; Ag2Si2Sm-106696; Ag2Si2Sr-25330;
Ag2Si2Tb-98339; Ag2Si2Yb-52607; Ag2Sn2Sr-414; Ag2Sr3-58360; Ag2Tb-58365; Ag2Tm-
58373; Ag2Y-605957; Ag2Yb-605966; Ag2Zr-605995; Ag3AsS3-27841; Ag3AsS3-38388;
Ag3AsS4-86227; Ag3AsSe3-2426; Ag3AsSe3-82636; Ag3As2K3-32016; Ag3AuSe2-15734;
Ag3AuTe2-15733; Ag3BO3-26521; Ag3Ca5-57355; Ag3CeK2Te4-86678; Ag3CuS2-163982;
Ag3Ge3P6Sn2-52575; Ag3NO3Se-33581; Ag3O4V-417470; Ag3PS4-416585; Ag3PSe4-97760;
Ag3P6Si3Sn2-52595; Ag3S2Tl-75976; Ag3S3Sb-64986; Ag3Sb-52600; Ag3Sn-2721; Ag3Yb5-
58382; Ag4EuSb2-424312; Ag4I2O4Se-418902; Ag4Lu-58321; Ag4Mn3O8-414178;
Ag4N2O2S-23111; Ag4O4STe-421880; Ag4P2Se6-1727; Ag4Sb2Sr-424311; Ag4Sc-58349;
Ag5Cd8-604897; Ag5IO6-415893; Ag5O4Si-165377; Ag5S4Sb-36347; Ag5Zn8-58389;
Ag6BaO4-9288; Ag6CeN9O27-59256; Ag6CrO8Si-420804; Ag6Ge0P2-70055; Ag6O4Sr-10359;
Ag6O8SSi-6225; Ag8Ca3-107145; Ag8GeS6-100079; Ag8O4S2Si-2330; Ag8S6Si-1054;
Ag8S6Ti-95648; Ag8Se6Sn-95093; Al0Ba7-420092; Al2Ca8O24S2-67589; Al2Ca8O24Te2-86156;
Al2Cd8O24S2-78368; Al2Cd8O24Te2-86155; Al2Mg7-163478; Al2Mn-608472; Al2Mo-608577;
Al2O24S2Sr8-67590; Al2O24Sr8Te2-82609; Al2Re-109107; Al2Tc-58178; Al2W-58207;
Al4Ca2O32-164634; Al4Mg3-150647; Al4O25Sr4-88527; Al7Pd8Si4-52650; AlAsH4O6-170740;
AlAsO4-24512; AlAs3Ca3-32727; AlAuCa-370015; AlAuYb-370027; AlAu2-57496; AlAu2-
606020; AlBMgO4-34349; AlBO3-30538; AlBO4Pb-98572; AlB4Cr3-20082; AlB4Lu-41405;
AlB4Yb-181368; AlB6Yb2-41404; AlBaF5-37033; AlBaLaO4-62490; AlBa3F9-72718;
AlBa3HO4-280520; AlBeNa3O8Si2-4334; AlBr4Cs-83435; AlCOSc-419683; AlCaF4Mg3Na3-
168054; AlCaHO5Si-12127; AlCaH5-156314; AlCaPd-370036; AlCa2ClF2H8O2S2-80437;
AlCa2F7-100308; AlCa3Sb3-36363; AlCdF6Na-80559; AlCeH6-247039; AlCeO3-150277;
AlCeO3-245264; AlCeO3-245267; AlCePd2-604242; AlCePt-104635; AlCeRh-160052;
AlCeRu-160051; AlCl3H2O6-22071; AlCl4Cs-8118; AlCl4Cu-165607; AlCl4In-170790;
AlCl4NS2-27210; AlCl4Na-2307; AlCl4Tl-419828; AlCr2-57651; AlCsCuF6-240292;
AlCsO4Si-160822; AlCs2F6Na-41801; AlCuF6K-59003; AlCuO2-25593; AlCuS2-28733;
AlCuSe2-28734; AlCuTe2-28735; AlCu3-151216; AlDy-57734; AlEu-107525; AlFO4Sr3-
50736; AlF3-130021; AlF3-202681; AlF3-29131; AlF3-30274; AlF3-38305; AlF3-68826; AlF3-
72174; AlF3-79816; AlF3K2O4S-161272; AlF4K-166825; AlF4K-77913; AlF4Rb-54122;
AlF4Tl-202455; AlF5H0N2O-201652; AlF6H2N3-96591; AlF6K3-262078; AlF6Li3-34672;
AlF6Na3-74211; AlF6PdRb-78749; AlFeO3-203203; AlGdO3-59848; AlGeLa-105149;
AlGeLi3O5-72098; AlGeO5Y-32744; AlGePr-90160; AlGe3Tb2-152747; AlGe3Y2-78969;

S19
AlH2N3O5-96765; AlHO2-16768; AlH2LiO5Si-161494; AlH4K-99082; AlH4K-99083;
AlH4Na-8022; AlH4Th2-43313; AlH5Mg-165987; AlH5Sr-156315; AlH6K2Li-245317;
AlH6K3-153683; AlH6K3-153684; AlH6La-247037; AlH6Li3-99217; AlH6Nd-247043;
AlH6Pr-247041; AlHf2-150773; AlI2Pd5-14164; AlI4Na-400521; AlI8P-35403; AlKO2-88774;
AlKSb4-300157; AlKTe2-44703; AlLaO3-28629; AlLi-240114; AlLiO2P4-74860; AlLiO2-
23815; AlLiO2-28288; AlLiO4Si-97909; AlLiS2-608360; AlLiSe2-280225; AlLiTe2-162672;
AlLiTe2-280226; AlLi3N2-25565; AlLi5O4-1037; AlLi5O4-16229; AlLuO3-0000; AlMgSi-
153548; AlMoO7V-280775; AlMo4S8-36564; AlNNd2O3-201358; AlNaO2-22216; AlNaO2-
79404; AlNaSe2-44704; AlNaTe2-44701; AlNdO3-10333; AlNdPd2-604244; AlNdPt-150174;
AlO3Pr-35549; AlO3Y-167509; AlO4P-24511; AlO4P-72374; AlO4RbSi-160823; AlO4V2-
151457; AlPS4-15910; AlPd-58112; AlPdTb-54938; AlPdYb-370028; AlPd2-58115; AlPd2Pr-
604243; AlPd5-245328; AlPrPt-150173; AlPtY-609165; AlPt2-459; AlRe2-58147; AlSe2Tl-
100130; AlSiSm-151717; AlSm-609374; AlTb-58172; AlTc2-609480; AlY2-58211; AlZr2-
150774; Al2Pd8-58119; Al2Pt8-58136; Al2B2BaO7-409171; Al2B2CaO7-86785; Al2B2O7Sr-
89423; Al2BaGe2-98514; Al2BaGe2-98515; Al2BaO7Sb2-154362; Al2BaSi2-249559;
Al2Ba3F2-413546; Al2Ba3N4-410578; Al2Ba3O2Si3-27386; Al2BeO4-34806;
Al2Be2Cl2Na8O24Si8-55253; Al2Bi6Ca5-36364; Al2Br8Ti-39243; Al2C3Th2-81572; Al2CaCl8-
56730; Al2CaGa2-300209; Al2CaH4O8Si-100320; Al2CaH8-246482; Al2CaZn2-57550;
Al2Ca2O9Sn2-260890; Al2Ca3F4Na2-202657; Al2Ca3Ge3-31982; Al2Ca3H2O2-15379;
Al2Ca3N4-280348; Al2Ca3O2Si3-16750; Al2Ca5Sb6-60146; Al2CdS4-25634; Al2CdSe4-25637;
Al2CdTe4-25640; Al2CeGa2-55789; Al2CeZn2-57594; Al2CeZn2-606526; Al2Cl8Te4-10322;
Al2Cl8Yb-56729; Al2Cu-42517; Al2CuU-23257; Al2CuYb-604213; Al2Dy3Ni6-105027;
Al2Er3Ni6-107804; Al2F2Li3Na3-9923; Al2FK4NbO20-65738; Al2F2GeO4-409714; Al2FeS4-
607619; Al2Fe3O2Si3-28030; Al2Ga2La-607781; Al2Ga2Pr-607795; Al2Ga2Yb-607817;
Al2Gd2O7Sr-33580; Al2Ge8Sc-76361; Al2HgS4-25635; Al2HgSe4-25638; Al2HgTe4-25641;
Al2Ho3Ni6-105154; Al2LaZn2-105503; Al2La5Ru3-167948; Al2MgS4-107308; Al2MgS4-
38344; Al2MgS4-608441; Al2MgSe4-41926; Al2Mg3O2Si3-15438; Al2MnS4-608507;
Al2MnTe4-608538; Al2N2O3SiSr-408170; Al2N4Sr3-74824; Al2Ni6Y3-105538; Al2O2P3Tl3-
280212; Al2O2S3-32589; Al2O2Si3Sr3-27385; Al2O2W3-73878; Al2O3-84375; Al2O3-9770;
Al2O5Si-24275; Al2O9Pb2Si2-159977; Al2Os-58108; Al2Pb2Sr-25336; Al2Pd5Pu-166270;
Al2Pd5U-161313; Al2Pd5U-168816; Al2Pd5Y-182835; Al2PrZn2-106244; Al2Ru-609234;
Al2S4Zn-609280; Al2Sb6Sr5-62304; Al2Sb6Yb5-409996; Al2Se4Zn-25636; Al2SmZn2-609398;
Al2Te4Zn-25639; Al2Ti-107009; Al30Mg23-57965; Al3AuCe-658144; Al3Au8-57502;
Al3B4GdO2-100831; Al3B4NdO2-6175; Al3B4O2Y-20223; Al3Bi5Cl2-201993; Al3Ca2HO3Si3-
9245; Al3Ca4Mg-152756; Al3Cs2F2Na-646; Al3CuGd-658383; Al3Er5Ge4Ni3-172068;
Al3F9Pb5-203224; Al3FeSi2-79710; Al3Gd-607838; Al3H6KO4S2-12106; Al3Hf-109214;
Al3Ho-150555; Al3ITe3-66030; Al3Li2Si4-39597; Al3Nb-58015; Al3NiY-160931;
Al3O2Sc2Y3-67055; Al3Os2-58109; Al3Pd5-58118; Al3Ru2-609226; Al3Sc-247449; Al3Ta-
58169; Al3Tb-150557; Al3Ti-58189; Al3V-58201; Al3Y-58217; Al3Zr-106259; Al3Zr5-
603491; Al4AuErGe2-415290; Al4Ba-606140; Al4BaS7-33237; Al4Ba6F24-37034; Al4Bi2O9-
20069; Al4Bi4Cl6Se4-414155; Al4Bi4Cl6Te4-411714; Al4Br4La5-413559; Al4C3-14397;
Al4C4Th-81573; Al4C5Hf2-161586; Al4C5Zr2-173676; Al4C6Hf3-161585; Al4C6Zr3-173677;
Al4Ca-151189; Al4Ce-57556; Al4CeCo-55598; Al4CoLa-9986; Al4CoNd-154678; Al4CoPr-
600912; Al4ErMo2-607414; Al4Eu-55427; Al4Fe8U-607702; Al4Ge2NiTb2-95799; Al4La-

S20
57935; Al4Mo2Yb-456; Al4Nd-150508; Al4Ni3-58042; Al4Pr-150507; Al4Sm-609379; Al4Sr-
107887; Al5Br4La0-409704; Al5CePt3-171199; Al5Er3O2-62615; Al5Gd3O2-23849; Al5Ho3O2-
33603; Al5Lu3O2-23846; Al5NaO2Ti2-15346; Al5Ni2Zr-58084; Al5O2Tb3-33602; Al5O2Y3-
16825; Al6AuDy2Si4-281661; Al6AuSi4Tb2-281659; Al6C3N2-14399; Al6Ca0Ge9-417966;
Al6Ca4O3-16177; Al6Ca4O6W-28481; Al6Dy2PtSi4-281660; Al6OSr2-97713; Al6O6SSr4-
28482; Al6O6Sr4W-28483; Al6PtSi4Tb2-281658; Al7Au3Ce-391101; Al7Au3Dy-391108;
Al7Au3Er-391109; Al7Au3Gd-391102; Al7Au3Ho-391106; Al7Au3Lu-391105; Al7Au3Nd-
391107; Al7Au3Pr-391104; Al7Au3Tb-391103; Al7Ca3Cu2-57538; Al7Te0-62659; Al7Th2-
58186; Al8C3N4-14401; Al8CaCo2-57533; Al8CaCu4-57539; Al8CaFe4-606314; Al8CaMn4-
57545; Al8CeCr4-606419; Al8CeCu4-57566; Al8CeFe4-57574; Al8CeMn4-57579; Al8Co2Pr-
600914; Al8Co2Sm-600915; Al8Cr4Dy-606767; Al8Cr4Er-606769; Al8Cr4Gd-156967;
Al8Cr4Ho-606790; Al8Cr4La-606792; Al8Cr4Nd-606817; Al8Cr4Pr-606830; Al8Cr4Tb-
606848; Al8Cr4Y-57664; Al8Cr4Yb-606871; Al8Cr5-606753; Al8Cu4Dy-606899; Al8Cu4Er-
606913; Al8Cu4Gd-606934; Al8Cu4Ho-606964; Al8Cu4Nd-607039; Al8Cu4Pr-607058;
Al8Cu4Tb-607133; Al8Cu4Th-607143; Al8Cu4U-57724; Al8Cu4Y-57727; Al8Cu4Yb-607191;
Al8DyFe4-57749; Al8DyMn4-607312; Al8ErFe4-607382; Al8ErMn4-607409; Al8ErMn4-
607412; Al8EuMn4-607460; Al8Fe4Gd-607505; Al8Fe4Hf-607535; Al8Fe4Ho-57752;
Al8Fe4La-607554; Al8Fe4Nd-607593; Al8Fe4Sc-164856; Al8Fe4Tb-57823; Al8Fe4Th-54990;
Al8Fe4U-54991; Al8Fe4Y-57842; Al8Fe4Yb-607748; Al8Fe4Zr-607756; Al8Fe5-169545;
Al8Fe5-169547; Al8Ge3Sr4-173215; Al8HoMn4-608195; Al8LaMn4-608299; Al8LuMn4-
608379; Al8Mn4Nd-608479; Al8Mn4Pr-608494; Al8Mn4Sc-99142; Al8Mn4Tb-608537;
Al8Mn4U-608550; Al8Mn4Y-57997; Al8Mn4Yb-608570; Al9ErNi3-105031; Al9Sr5-655752;
AsRb3-412872; As2Fe4La-168584; As2Fe4La-23080; As2Ni2Re5-35731; AsBO4-26891;
AsBO4-413436; AsBO4-413438; AsB6-68151; AsBeCsO4-74027; AsBiCu2O6-88111;
AsBiO4-30636; AsBi3Ni8S6-203066; AsC3H0I-171203; AsCaCoHO5-240725; AsCaHNiO5-
202422; AsCaHO5Zn-63285; AsCaPt-60828; AsCa2-166865; AsCa2ClO4-26234; AsCa2I-
65218; AsCa3N-657354; AsCd-432; AsCdNa-9571; AsCd3Cl3-23306; AsCeFO4-166934;
AsCeRh-90869; AsClO2Pb-66246; AsCl3-280796; AsCl3F6S-60076; AsCl5-412103; AsCo-
15065; AsCoHf-406953; AsCoRh-43896; AsCoS-31189; AsCoSe-41731; AsCr-23589;
AsCrO4-62132; AsCr3N-25760; AsCsF6-408070; AsCsO5Ti-280315; AsCsSe2-65299;
AsCs3O4-412392; AsCs3Se4-404082; AsCuHO5Zn-160894; AsCuMg-412296; AsCuMn-
72413; AsCuS-23826; AsCuSe2-42884; AsCu3-655109; AsCu3S4-14285; AsCu3Se4-610361;
AsDyO4-16512; AsErPd-409908; AsEuO4-409995; AsEuPt-60829; AsF3-35132; AsF5-65477;
AsF5H6N2-412507; AsF6In-417952; AsF6K-38130; AsF6Li-74831; AsF6Na-184563; AsF6Na-
184565; AsF6Rb-408069; AsF6Tl-417954; AsF7Sn-816; AsF9OS-10193; AsFe-15009;
AsFeLi-187132; AsFeLiO4-245182; AsFeS-15986; AsFeTa-610528; AsGa-43951;
AsGa2Rh5-56973; AsGeSe-100828; AsHHgO5Zn-281591; AsHO5PbZn-98385; AsHO5Zn2-
34868; AsH2LiO4-62024; AsH2LiO5Zn-409396; AsH36Li3N2Se4-409539; AsH4NaO5-4284;
AsH6NO4-28155; AsH6NO4-66208; AsHf2-610638; AsHoO4-155919; AsHoPd-71619; AsI3-
23003; AsI3La3-411803; AsI3S24-412399; AsKLi2-78938; AsKMoO6-203218; AsKNiO4-
63544; AsKO2-413149; AsKS5Sn-281038; AsLaRh-95191; AsLaTe-280231; AsLiMgO4-
67523; AsLiMnO4-245181; AsLiMoO6-15035; AsLiNiO4-51201; AsLiO3-202862; AsLiO5Ti-
78105; AsLiO5V-90991; AsLi2NaO4-73200; AsLi3O4-75927; AsLi3S3-59381; AsLuO4-2506;
AsMn-9496; AsMnNaO4-95087; AsMo-43188; AsNaNiO4-63353; AsNaO2-16762; AsNb-

S21
16585; AsNiTa-611079; AsNi2Si-83753; AsO2Rb-413150; AsO4P-31879; AsO4Sc-155920;
AsO4Tb-16329; AsO4Y-24513; AsO5RbSn-80977; AsO5RbTi-71907; AsO5Sb-36650;
AsPdZr-92440; AsRb-412594; AsRb3Se4-404080; AsRh-42572; AsRhTi-44052; AsRhV-
107965; AsRh2-611266; AsRu-42577; AsSSm-96227; AsS3Tl3-100292; AsS3Tl3-79580;
AsSe3Tl3-15148; AsTa-44068; AsTa2-611452; AsTeU-42366; AsTiZr-92989; AsV-42445;
AsZn-431; As2BaCo2-609848; As2BaCo2O8-260062; As2BaCr2-609849; As2BaCu2-236307;
As2BaCu4-89628; As2BaFe2-166018; As2BaMn2-41794; As2BaNi2-164197; As2BaNi2-
609856; As2BaNi2O8-27014; As2BaPd2-36377; As2BaRh2-165121; As2BaRu2-165119;
As2BaZn2-12146; As2BaZn2-417000; As2Ba2MnO2Zn2-85659; As2Ba2Mn3O2-32011;
As2Ba2O2Zn3-67998; As2Ba3O8-404438; As2Ba4O-33905; As2BeK4-300111; As2Br2Cd2Hg2-
240354; As2CaCo2-609899; As2CaCu4-32619; As2CaFe2-166016; As2CaGa2-422526;
As2CaNi2-23004; As2CaPd2-36372; As2CaRu2-602108; As2Ca4O-68203; As2Cd-16037;
As2CdGe-16736; As2CdK4-300190; As2CdSi-22187; As2CdSn-16737; As2CeCo2-610002;
As2CeNi2-68146; As2CePd2-604354; As2Cl3Hg3Tl-411520; As2Co-610034; As2Co2K-
610072; As2Co2La-610073; As2Co2Nd-610090; As2Co2Pr-610099; As2Co2Sr-610122;
As2CsRh2-610296; As2CsRu2-610297; As2Cu2Sr-78756; As2Cu3K3-32015; As2Cu4Eu-89627;
As2Cu4K-59207; As2Cu4Sr-89626; As2EuFe2-163211; As2EuNi2-610437; As2EuPd2-604348;
As2EuRh2-416982; As2Eu4O-1222; As2F2Mn-83635; As2F6MgXe2-281694; As2F2OSr2Ti2-
167013; As2Fe-41724; As2Fe2Rb-167329; As2Fe2Sr-163209; As2GdNi2-610591; As2Ge-
610599; As2GeMg-182368; As2GeTe4-68111; As2GeZn-16735; As2Ge3Te6-68113; As2Hf3-
610637; As2HgK4-402573; As2Hg4O7-391228; As2K3NbO9-202980; As2K4Zn-409919;
As2LaNi2-68145; As2LaPd2-604343; As2LaRu2-602111; As2MgSi-182367; As2Mg3-610828;
As2Mn3O2Sr2-32010; As2NaSn2-82366; As2NbNi-38412; As2NdNi2-611001; As2NdPd2-
604337; As2Ni-24204; As2Ni2Pr-611047; As2Ni2Sr-23005; As2OW2-15020; As2OSr4-33904;
As2OYb4-402951; As2O4-10436; As2O5-987; As2O6S-32581; As2O6Zn3-10400; As2O8Sr3-
420295; As2Os-995; As2Pd2Pr-604345; As2Pd2Sm-604347; As2Pd2Sr-36374; As2Rh2Sr-
165120; As2Ru-994; As2Sc3-16411; As2SiZn-22184; As2SnZn-18203; As2Sn2Sr-611428;
As2Sn2Sr-82371; As2Ti-20488; As2Zr-168665; As2Zr3-611611; As3Ba3In-402338;
As3Ba3NbO-408853; As3Ba3OTa-280155; As3CaFe4-260320; As3Ca3Ga-60126; As3Cd4K-
262032; As3Cd4Rb-262037; As3Ce4-43883; As3Co-655090; As3CoHf5-85884; As3Cr2Na3O2-
280946; As3Cs5Ge-65718; As3Cs5Si-65716; As3Eu4-610400; As3Ir-34046; As3K5O0-23302;
As3LaSi-39160; As3La4-610771; As3Mg4NaO2-59888; As3NaO2Ti2-421531; As3NaO2Zr2-
97956; As3NaZn4-262036; As3Nb5-16417; As3OSr3Ta-409567; As3Pr4-611220; As3Rb5Si-
300191; As3Rh-34052; As3Sn4-419884; As3Sr4-402110; As3Ti4-611492; As3Ti5-611496;
As3V5-611571; As3Yb4-611589; As3Yb4-95562; As4BaCu8-66017; As4Ca3In2-61336;
As4Cd2Ge-42132; As4ClCuS3-419754; As4CsF3-281641; As4Cu2S2-33588; As4Cu2S3-26724;
As4Cu6Hg3S2-200785; As4Cu6Hg3S2-20424; As4Eu3Pd4-79094; As4K7Nb-380109; As4K7Ta-
380110; As4Mo5-43186; As4NbRb7-380111; As4Nb5Pd4-412866; As4Pa3-611159; As4Pb9S5-
18097; As4Rb5TaTl2-85784; As4S3-16105; As4Ta5-36525; As4Th3-611490; As4U3-611550;
As5Cu4U2-69726; As5K6Sn3-71009; As6Ca5Ga2-27; As6Ca5Sn2-61037; As6Cu7Se3-15235;
As6Ir7Mg4-94393; As6Mg4Rh7-94391; As6Rh7Yb4-94392; As6Ru7U4-90326; As7Re3-26270;
As7Re3-611260; AuBa-419559; AuBa2Tl7-98964; AuBa4C4KO4-40854; AuBa4NaO8-73189;
AuBe2-109312; AuBr-200286; AuBrSe-2897; AuC2KN2-26498; AuC4H2KN4O-16043;
AuCaCd-420574; AuCaGa-106273; AuCaIn-408579; AuCa3-58401; AuCd-58409; AuCdEu-

S22
411544; AuCdYb-411545; AuCe-611711; AuCeCu5-107971; AuCeZn-418712; AuCe2P3-
411550; AuCl-6052; AuClF3P-415842; AuClO-8190; AuCsK2O2-62064; AuCsO-409553;
AuCsO-43006; AuCsTe-71653; AuCs3Ge4-413725; AuCs3Pb4-107448; AuEu-611844;
AuEuZn-420674; AuFTh2-89619; AuFU2-152058; AuF3-80478; AuF4K-10327; AuF4K-9906;
AuF4Na-9905; AuF4Rb-9907; AuF6K-415874; AuF6Li-165209; AuGa-58457; AuGeYb-
85835; AuGe4K3-413728; AuGe4Rb3-413724; AuHf2-58471; AuHo2-58480; AuI2K5O2-
40376; AuInSr-391422; AuKNa2O2-61226; AuKO2-15115; AuK3Se2-402000; AuK3Sn4-
107444; AuLa-612101; AuLaO3-73873; AuLa2-612100; AuLi2Sn2-55349; AuMgYb-411303;
AuMg2-58540; AuMn2-58548; AuN2-166465; AuNaSn-58554; AuNaSn-660108; AuNa2-
58527; AuNa2O2Rb-411460; AuNa3S2-202329; AuNd-612217; AuNi2Sn4-150127; AuORb-
409552; AuPb2-150949; AuPb2-56272; AuPb3-58567; AuPb4Rb3-107447; AuPr-612264;
AuRbTe-71652; AuRb2S4Sb-54507; AuRb3Sn4-107445; AuSbTl-391381; AuSb3-43504;
AuSm-612335; AuSnSr-412013; AuSn2-58587; AuTe2-38213; AuTh2-150644; AuTi-612407;
AuTl2-102798; AuYb-612473; AuYbZn-159306; AuYb2-58619; AuZr2-108025; AuZr2-
612511; Au2BaF2-39316; Au2BaF8-65289; Au2BaIn2-249562; Au2BaO4-80327; Au2Be-
150581; Au2BiDy5-156957; Au2BiEr5-156959; Au2BiHo5-156958; Au2BiTb5-156956;
Au2Br2H2N4-80216; Au2Br6Cs2-170696; Au2CaGe2-25333; Au2CaO4-79801; Au2CaSi2-412;
Au2Cd2Rb2S4-85582; Au2CeGe2-246610; Au2CeSi2-58424; Au2Cl6Cs2-6061; Au2Cs2I6-
59269; Au2Dy-58440; Au2Dy-611781; Au2In2Sr-249563; Au2La4O9-74989; Au2O7Se2-37009;
Au2Sr3-58596; Au3Ca2In4-410702; Au3Dy-611784; Au3Er-611810; Au3EuIn3-245680;
Au3F2La-78915; Au3Hf-611955; Au3Ho-58482; Au3In-612016; Au3In3Sr-245679; Au3KSn3-
249645; Au3K3Sb2-78977; Au3La3Sb4-612105; Au3Lu-612128; Au3O2Rb5-91308; Au3Pr3Sb4-
612269; Au3Rb2Tl-249924; Au3Rb3Sb2-78978; Au3Sb4Y3-957; Au3Sm-58585; Au3Sn2Yb2-
710044; Au3Sn4U3-612361; Au3Tb-612380; Au3Y-612464; Au3Yb-58620; Au3Zr-612509;
Au4Ca3-54547; Au4Hf-611961; Au4Li5-150973; Au4S3Tl2-51235; Au4Th3-601382;
Au7Cs4Sn2-107449; Au7Ge2K4-79111; Au7Rb4Sn2-58581; BLi-164842; B2Ba7Ir2-8156;
B2BrCs3H2-414584; B2BrH2K3-2120; B2BrH2Rb3-414583; B2Cs3H2I-98622; B2H2IK3-98619;
B2H2IRb3-98620; B2O24Se2Zn8-74057; B2P2-62748; B2Si3-615435; B3C2-446; B6Ir9Mg0-
163909; BBa2ClN2-418947; BBe2FO3-56847; BBe2F2KO3-77277; BBe2F2O3Rb-164854;
BBrEu2N2-409982; BBrN2Sr2-261795; BCF4H6N3-202434; BC3H2N-249799; BC7-181956;
BCrO3-43311; BF3-24783; BF4Li-171375; BF5Li2-426821; BFeO3-34474; BH0Li4N3-171352;
BI2Zr6-202103; BInO3-75254; BLi3N2-155128; BLi3O3-9105; BLuO3-16525; BNaO2-34645;
BO3Sc-65010; BO3Ti-402039; BO3V-45060; BO3Yb-160141; BS2Tl-71593; B2BaO6Ti-
97972; B2BaO6Zr-95527; B2Ba2MgO6-75986; B2CCe-40164; B2CN-183792; B2CTh-68414;
B2CU-44142; B2CaO6Sn-30998; B2Ca3Ni7-36505; B2Ca3O6-1894; B2Ce2Ir5-97343; B2Co3Zr-
16179; B2Eu3O6-86479; B2F4-27867; B2H8KNa-163377; B2Hg3O6-71261; B2K2O6Zr-67982;
B2Li2-1; B2MgO6Sn-28266; B2Mo-40907; B2O6SnSr-28267; B2O6Sr3-93395; B3Ba4N6Na-
401210; B3Ca4LiN6-400339; B3Eu4LiN6-400465; B3H3O4Zn8-416894; B3LiN6Sr4-402173;
B3Mo-167734; B3N6NaSr4-92577; B3Na3O6-15967; B3Na3O9Sc2-245063; B3Na3S6-79613;
B3O6Rb3-59826; B3O9ScSr3-75339; B3Rb3S6-79615; B4C-29093; B4CeO2Sc3-90839;
B4Fe3LaO2-83506; B4Fe3NdO2-83507; B4Fe3O2Tb-96455; B4Ga3NdO2-200321; B4LaO2Sc3-
89013; B4Mo2-39554; B5W2-20326; B6BaNi2-100287; B6Ba2CaO2-30890; B6Ba2MnO2-
391013; B6Ba2Ni9-100288; B6BrK3O0-172400; B6CaNi2-36507; B6Co4O3-96561; B6EuNi2-
86371; B6Ni2Sr-100286; B6O-71065; B6O3Zn4-100290; B6O8ScSr6Y-67648; B7ClCo3O3-

S23
158297; B7ClO3Zn3-55444; B9BaLiO5-93013; B9BaNaO5-93014; B9MgN-280938;
Ba2Li8N6Na5-417928; BaBiO3-151895; BaCN2-75041; BaCO3-158389; BaC2CeFO6-74178;
BaC2F2O6Pb2-280899; BaC2MgO6-24435; BaCeO3-79627; BaCrF6-10341; BaCu2Ga-615828;
BaF2-183923; BaF2-41649; BaF2-41650; BaF3Li-45310; BaF4Pd-108991; BaF6Ge-26614;
BaF6Ni-35396; BaF6Pb-25521; BaF6Rh-6038; BaF6Si-26613; BaF6Sn-33788; BaF6Ti-33789;
BaF7Ta-417251; BaFeO3-28917; BaGe2Pt4-174551; BaGe2Li2Mg2-409576; BaH9Re-247108;
BaH9Re-247109; BaHgO2-74076; BaLi2Mg2Si2-409575; BaMnO3-66822; BaMn3O38Ti8-
81584; BaMo2O2P3-68560; BaMo6S8-615980; BaMo6S8-62157; BaNb2OV2-165097;
BaNi2O8P2-280167; BaNi2O8V2-96086; BaNi4O8-20898; BaO8V3-51472; BaO3Ru-10253;
BaO3Si-156705; BaO3Tb-2752; BaO3Ti-6102; BaPb3-419973; BaRu4Sb2-42963; Ba2BiIrO6-
174290; Ba2BiO6Sb-172761; Ba2BiO6Ta-153120; Ba2BiO6Yb-80902; Ba2Bi2O6-28164;
Ba2BrCuO2-67395; Ba2BrN-262056; Ba2C3Cs2O9-73170; Ba2ClCo4O7-245991; Ba2ClCuO2-
1038; Ba2ClN-262051; Ba2ClP-28134; Ba2CoF6-21057; Ba2Cr7O4-2766; Ba2FN-262049;
Ba2F6Ni-21056; Ba2F6Zn-21054; Ba2HN-67510; Ba2IrLaO6-152678; Ba2IrO6Sr-74030;
Ba2Ir3O9-54725; Ba2LaO6Ru-155549; Ba2LaO6Sb-153136; Ba2LaO6Ta-160170;
Ba2La2MnO2W2-54667; Ba2Mg7-58660; Ba2Nb5O32-69991; Ba2NbO6Pr-245457; Ba2NiO6Te-
25005; Ba2O6PrSb-153137; Ba2O6SrTe-246109; Ba2O6SrTe-246109; Ba2O6SrW-246114;
Ba2Re6S-30737; Ba3BeCl8Zr6-33993; Ba3BiNaO6-72839; Ba3Cl2Fe2O5-48178; Ba3Cr2O8-
9457; Ba3Cr2S6-97540; Ba3Dy4O9-72480; Ba3Er4O9-72481; Ba3Ho4O9-33807; Ba3IrNaO6-
405134; Ba3Lu4O9-38383; Ba3Mn2O8-280045; Ba3NaNbO6-72330; Ba3NaO6Ru-405133;
Ba3NaO6Ta-72331; Ba3Nb2O8-95193; Ba3NiO4-30662; Ba3O8P2-18110; Ba3O8P2-30634;
Ba3O8V2-14237; Ba3O9W2-100689; Ba3O9Y4-87118; Ba4CeMn3O2-99661; Ba4ClO8Os6-
82910; Ba4ErO2Ru3-174186; Ba4HoO2Ru3-160868; Ba4Mn3NdO2-156305; Ba4Mn3O2Pr-
99662; Ba4NaO2Sb3-160173; Ba4O2Ru3Tb-160870; Ba4O2Ru3Zr-47132; Ba4O6Pt-65706;
Ba6NNa6-78394; Ba6N6OOs2-419467; Ba6N6ORe2-419636; Ba6O8W4-9725; Ba9O24Sc2Si6-
75175; Be7Nb2-58724; Be7Ru3-58735; Be7Ti2-109217; Be7Zr2-58759; BeCl2-173561;
BeCsF3-290357; BeF2-173557; BeF2-173558; BeF2-9481; BeF4Li2-14360; BeK4P2-300110;
Be2CsF5-2801; Be2F8K2Pb-9902; Be2F8K2Sr-109005; Be2O4Si-28003; Be3Ca3F2Li2O2Si3-
39389; Be3Nb-58723; Be3Ru2-616409; Be4C6K6O9-412642; Bi2GeO20-39611; Bi2MnO20-
75079; Bi2O20Si-422389; Bi2O20Ti-167355; Bi2O20Zn-62479; BiCsF6-15122; BiF3-25567;
BiF3-655136; BiF3-9015; BiF4K-63166; BiF4Li-65404; BiF5-25023; BiF6K-25024; BiF6Li-
15119; BiF6Na-15120; BiF6Rb-15121; BiFeO3-15299; BiK3O3-407293; BiNa3O3-23347;
Bi24Ge2O40-68431; Bi24Mn2O40-75390; Bi24O40Pb2-75392; Bi24O40Si2-68430; Bi24O40Ti2-
75389; Bi2Ni3S2-159364; Bi2Pd3S2-417634; Bi3Eu4-616649; Bi3Gd4-616662; Bi3La4-616755;
Bi3Nd4-616855; Bi3Nd4-616860; Bi3Sm4-617132; Bi3Tb4-617161; Bi3Yb4-617255;
Bi4Ce3Pd3-419162; Bi4Cu3La3-167250; Bi4Ge3O2-260560; Bi4O2Si3-402349; Bi4Rh-58854;
Bi4Th3-617222; Bi4U3-617239; Br5CoTh6-33926; Br5FeTh6-33925; BrF3-31689; BrF4K-
10326; BrF4Rb-65713; BrF5-31690; Br2Cs2F2-84021; Br2Cs2F2-84022; Br2Hg3Te2-27402;
Br3La3Si-411800; C2Cl2N2O4P4S2Sb4-80097; C2O2Ru4Se4-92913; C8Er0Mn3-603261;
C8Ho0Mn3-603286; C8Lu0Mn3-603277; C8Mn3Tb0-603285; C8Ru2Th-79240; CCl3Gd3-37323;
CF4-2848; CF4-66659; CLi2O3-66942; CLi2O3-96486; C22F4-411879; C3Ce2-74661;
C3Cs2O9Sr2-169231; C3Dy2-2449; C3Er2-86291; C3F6-151184; C3Gd2-602774; C3Ho2-42497;
C3La2-618154; C3Lu2-618221; C3N4-97565; C3Nd2-2447; C3O9Rb2Sr2-169232; C3Pr2-74662;
C3Pu2-24620; C3Sc4-42760; C3Tb2-74663; C3Tm2-86292; C3U2-618999; C3Yb2-86293;

S24
C60Eu6-88616; C60K6-66879; Ca2Li6N6O3Re4-411462; CaCo4Cu3O2-169095; CaCsF3-45309;
CaCs2F4-82616; CaCuF4-9928; CaCu3Ge4O2-1303; CaCu3Mn4O2-156374; CaCu3O2Pt4-
248230; CaCu3O2Ru4-51894; CaCu3O2Sn4-162100; CaCu3O2Ti4-167254; CaCu3O2V4-
250094; CaF2-44937; CaF2-51237; CaF2-51239; CaF2-656449; CaF3K-154074; CaF3Rb-
201253; CaF4Pd-32674; CaF4Zn-31366; CaF6Pb-25522; CaF6Sn-35713; CaFe3O2Ti4-79277;
CaFe4Sb2-42961; CaNa0Sn2-240006; CaO3Si-240453; Ca2F4-246961; Ca2K8O24U6-91783;
Ca3Cr2O2Si3-158537; Ca3Fe2Ge3O2-280047; Ca3Ga2O2Si3-27387; Ca3Ga4Ni4-58899;
Ca3Ge3O2Y2-280048; Ca3Hg-58903; Ca3Ir4Si4-95788; Ca3Mn2O2Si3-27388; Ca3N2-34678;
Ca3O2Sc2Si3-27389; Ca3O2Te2Zn3-67045; CdCsF3-290344; CdCuF4-73478; CdCu3O2Ti4-
39467; CdF2-183501; CdF2-250165; CdF3K-44788; CdF3Rb-49587; Cd2F8Tb-86146;
Cd3Ge3O2Sc2-20216; Cd3N2-416908; Cd3P2-620218; Cd4N2P6S-71019; CeF3-16965; CeF3-4;
CeF3-42470; CeFe4P2-52852; CeP2Ru4-50595; CeRu4Sb2-621988; Ce2O3-96202; Ce3Cu3Sb4-
658638; Ce3Ni6Si2-25622; Ce3Pt3Sb4-621896; Ce3S4-31602; Ce3Se4-622113; Ce3Te4-43676;
Ce4Sb3-52905; Ce6Ni6P7-2243; Ce6P7Pd6-30851; ClF-406442; ClF3-19079; ClF3Sn2-2088;
Cl2Hg3Se2-27400; Cl2Hg3Te2-27401; Cl3F2Sb-200039; Cl3F2Sb-380014; Cl4CsLi3-245975;
Cl4FSb-30629; Cl4FTa-27413; Cl4Li2Zn-202743; Cl8FeLi6-73217; CoF2-98785; CoF3-16672;
CoF3-29133; CoF3K-15246; CoF4K2-33522; CoF4Rb2-69683; CoF6Rb2-9701; CoF6Zr-83724;
CoP3-624594; CoSb3-41620; CoU-625521; Co2F7K3-33524; Co6Nd2Sn-240094; Co7Ge6Zr4-
52996; CrCs2F6-29007; CrF2-31827; CrF3-59967; CrF3K-172844; CrF4-78778; CrF4Sr-26105
(4); CrF5-419661; CrF6Nb-75384; CrF6Rb2-29006; CrF6Zr-35719; CrGa4-626026; Cr2F5-
80639; Cr2Fe3O2Si3-27375; Cr2Mn3O2Si3-27379; Cs8O6Tl8-421376; CsCuF4-35264; CsEuF3-
49577; CsF-44288; CsF-53832; CsF-61563; CsF2H-45858; CsF2Li-18020; CsF3Hg-15168;
CsF3Mg-290360; CsF3Mg-49584; CsF3Pb-290350; CsF3Sr-49578; CsF3Yb-49579; Cs2CuF6-
65259; Cs2F4Hg-72353; Cs2F6Ge-35547; Cs2F6Mn-47201; Cs2F6Mn-76272; Cs2F6Si-26871;
Cs2F6Si-38548; Cs2O3-627061; Cs3F5Li2-245964; Cs3F6Tl-19076; Cs3F6Y-19078; Cu2S3Sb4-
25707; Cu5Si4-36254; CuF-52273; CuF2-26576; CuF2-9788; CuF3K-21108; CuF3Rb-69656;
CuF4K2-15372; CuF4K2-24408; CuF4Sr-9927; Cu2F7K3-15373; Cu3DyMn4O2-153871;
Cu3Er3Sb4-658645; Cu3GdMn4O2-153870; Cu3Gd3Sb4-658641; Cu3HoMn4O2-153872;
Cu3Ho3Sb4-658644; Cu3LaO2Ru4-51897; Cu3La3Sb4-658637; Cu3Mn4O2Pr-153867;
Cu3Mn4O2Th-34316; Cu3Mn4O2Tm-153873; Cu3Mn4O2Y-38419; Cu3Mn4O2Yb-153874;
Cu3NdO2Ru4-51896; Cu3Nd3Sb4-57207; Cu3Nd3Sb4-658635; Cu3O2Ru4Sr-51895; Cu3O6Te-
1529; Cu3O6Te-26990; Cu3Pr3Sb4-658639; Cu3S3Sb-31113; Cu3Sb4Tb3-658642; Cu3Sb4U3-
657096; Cu3Sb4Y3-658636; Cu3Sn4U3-629298; Cu5Zn8-2092; Dy2Fe32O2-9639; Dy2O3-
66736; Dy3Fe5O2-23856; Dy3Ga5O2-409391; Dy3S4-630201; Dy3Se4-630252; Dy4Ga2Ni-
629724; Dy4Ni2Sn25-160045; Dy4Sb3-630245; ErF3-81411; Er2O3-39521; Er3F0K-418210;
Er4Sb3-600631; EuF2-29025; EuFe4P2-79925; EuNa0Sn2-172209; EuRu4Sb2-79928; Eu3F0Rb-
14027; Eu3Ga4Ni4-103395; Eu3S4-100522; F0KTb3-28214; F0KY3-155137; F0KYb3-28258;
F2Fe2Li3Na3-17056; F2KTb3-51125; F2P4Pt-418726; F3KSb4-24740; F3KSb4-4049; F4N2Ni-
26397; F5Nb6-25769; FK-53824; FK-61558; FLi-184904; FLi-62361; FMg2N-262328; FNa-
262837; FRb-43436; FRb-53828; FSeY-1827; FTl-16112; FTl-16113; FTl-28495; FTl-
30268; FTl-90993; FTl-90994; FTl-9873; F2Fe-14143; F2Ge-18030; F2HK-9345; F2HRb-
45859; F2Hg-33614; F2Hg2-23719; F2Hg2-27700; F2Hg3S2-16927; F2Kr-23534; F2Kr-279623;
F2Mg-422263; F2Mg-51242; F2Mg-51243; F2Mg-56506; F2Mg-94284; F2Mn-12167; F2Mn-
200641; F2Mn-20365; F2Ni-26605; F2Ni-34307; F2Pb-161391; F2Pb-60014; F2Pd-100567;

S25
F2Pd-16763; F2Sn-14194; F2Sn-14195; F2Sn-308; F2Sr-168801; F2Sr-41402; F2Ti-68400;
F2V-201245; F2Xe-28334; F2Zn-184219; F3Fe-202047; F3Fe-240398; F3Fe-52167; F3FeK-
44784; F3FeRb-49586; F3Ga-22197; F3HgRb-15169; F3Ho-200955; F3I-411036; F3In-18028;
F3Ir-77619; F3KMg-40476; F3KMn-246919; F3KMn-246921; F3KMn-43721; F3KMn-75412;
F3KMn-75414; F3KNi-15426; F3KPd-73167; F3KV-28145; F3KZn-56097; F3La-164054;
F3La-164055; F3La-167553; F3La-16964; F3La-246323; F3La-27089; F3La-28538; F3La-3;
F3La-34108; F3La-96133; F3La-96134; F3MgNa-171813; F3MgRb-49585; F3Mg3N-18320;
F3MnRb-43722; F3Mo-30612; F3Mo-68527; F3NaV-60611; F3Nb-25596; F3Nd-16967; F3Nd-
63049; F3Nd-63050; F3Ni-87943; F3PbRb-49591; F3Pd-16675; F3Pr-16966; F3Pu-29013;
F3RbV-28146; F3RbYb-49590; F3Rh-29134; F3Ru-16673; F3Sb-30411; F3Sc-261067; F3Sc-
30215; F3Ta-30613; F3Tb-167474; F3Ti-52162; F3Tl-10365; F3U-24966; F3V-30624; F3Y-
15961; F3Y-6023; F3Yb-9844; F4Ge-202558; F4Hf-66008; F4HgRb2-72352; F4Ir-23483;
F4K2Mn-23184 (33); F4K2Ni-73450 (55); F4K2Zn-100298 (98); F4LiLu-152948; F4LiSc-
413966; F4LiY-39563; F4LiY-55692; F4LiYb-9914 (6); F4MgRb2-69681 (6); F4Nb-23949;
F4Pb-16795; F4PbPd-108992; F4Pd-1555; F4PdSr-108990; F4Pt-71579; F4S2Yb3-92497; F4Se-
85451; F4Si-14122; F4Si-63184; F4Sn-16794; F4SrZn-31367; F4Te-9869; F4V-65785; F4Xe-
27467; F4Zr-35100; F5H8N-38338; F5I-6021; F5Mo-26644; F5Nb-26647; F5P-62554; F5U-
200459; F5U-31658; F6FeZr-100301 (48); F6FeZr-35716 (90); F6GeRb2-68982 (27); F6HfK2-
47244; F6HfV-94455; F6KP-25576; F6K2Mn-47213; F6K2Ni-41416; F6K2Si-73722; F6K3Mo-
4403; F6K3W-51264; F6LiNb-165202; F6LiP-74830; F6LiSb-23924; F6Li2Zr-409667;
F6MnRb2-47207; F6Mo-153; F6Mo-1879; F6MoNa-31033; F6NaP-90615; F6NaSb-25538;
F6NaSb-56251; F6NiRb2-29005; F6O2Pt-28345; F6O2Sb-78849; F6PTl-28899; F6Pb2-23467;
F6PdRb2-28675; F6Rb2Si-38547; F6Rb3Tl-19075; F6Rb3Y-19077; F6S-214; F6S-41229; F6S-
63360; F6S-63362; F6SiTl2-38549; F6SiTl2-52292; F6Sn2-33786; F6Te-67609; F6TiTl3-42154;
F6TiZr-94456; F6U-2499; F6VZr-94454; F6W-4027; F6Xe2-18128; F7I-31691; F7IXe-26059;
F7K3Mn2-33525; F7K3Ni2-33523; F7K3Zn2-100299; F7Li3Th-1726; F7Re-78311; F8Na2U-
165293; F8Na3Pa-16153; F8Sn3-32592; F9U2-35288; FeGa6Ge6Tb4-281082; Fe2Ge3Mn3O2-
18111; Fe2Mg3O2Si3-27373; Fe32Ho2O2-9827; Fe32O2Y2-9640; Fe3Mn2O2Si3-27378;
Fe3O2Si3V2-27376; Fe4LaP2-1286; Fe4LaSb2-53490; Fe4NdP2-93364; Fe4NdSb2-79927;
Fe4P2Pr-93363; Fe4P2Tb-245293; Fe4P2Th-200827; Fe4P2U-633114; Fe4P2Yb-156464;
Fe5O2Si3-27377; Fe5O2Tb3-9233; Fe5O2Y3-29235; Fe5O2Yb3-23854; Fe5Si3-161132;
Ga2PdTb4-153210; Ga2PdY4-103910; Ga2PtTb4-153211; Ga2PtY4-153909; GaI3La3-409561;
GaLi3N2-25566; GaLi5O4-16926; Ga3Na3O2Te2-418645; Ga4Mn-634630; Ga5Ho3O2-409390;
Ga5O2Tb3-20831; Ga5O2Y3-23852; Ga5O2Yb3-23851; Ga7Ni3-408313; Gd-104045; GdLiO2-
422561; Gd2O3-40473; Gd3I3Si-67361; Gd3Ni6Si2-601071; Gd3O2Sb5-65147; Gd3S4-636328;
Gd3Se4-636389; Gd4Sb3-601400; Ge-181072; GeI3La3-414174; GeLi2O5Ti-250297; Ge3La4-
76313; Ge3N4-97569; Ge4Li5-43235; Ge6Ir7Mn4-153070; Ge6Ir7Yb4-413984; Ge6Lu4Rh7-
90200; Ge6Lu4Ru7-90199; Ge6Os7Sc4-637471; Ge6Rh7Sc4-84201; Ge6Rh7Yb4-413983;
Ge7Ir3-53656; Ge8Na6Pt8-32038; H5Th4-24686; H4Li2Mg-181325; Hf3N4-97997; Hg3O6Te-
30325; Hg4Ni-639118; Hg4Pt-659824; Ho2O3-27773; Ho4Sb3-601431; ILiO3-20032; ILiO3-
40363; I3La3P-411801; I3La3Pb-409796; I3La3Sb-411804; In2O3-14387; In7Pd3-408314;
In7Pt3-59500; K0Pb48-410090; K2O3Sn2-40463; K3S4Sb-41895; K8O24Sr2U6-91784; LaP2Ru4-
50596; La2O3-96201; La3S4-56782; La3Se4-60208; La3Te4-642013; La4O9Re6-22207;
La4O9Re6-36083; La4O9Ru6-100098; La4Pb3-641648; La4Rh3-641734; La4Sb3-10441;

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La6P7Pd6-30850; Li2Mg3Si4-39596; Li5Si4-159397; LiN2P-66007; Li2O3Si-100402; Li2O4S-
153807; Li2O4S-58; Li2O4W-10479; Li2O4W-15395; Li2O5Si2-78562; Li3NbO4-30246;
Li3Nd3O2W2-245640; Li3O4P-10257; Li3O4P-20208; Li3O4Ta-37126; Li3O4V-19002;
Li4O4Ti-75164; Li6O4Zn-62137; Li6O7Si2-25752; Li6O7Zr2-41321; Li7O6Ta-74950; Lu2O3-
33659; Mg3Mn2O2Si3-27374; Mg3N2-23522; Mg3O2Si3V2-27372; Mg3P2-26875; Mg3Sb2-
181285; Mg4P6Rh7-94390; Mn2O3-9091; Mn3O2Si3V2-27380; Mn5O2Si3-27382; Mn7NaO2-
19022; Mo3Sb7-24303; N2P6SZn4-76440; N24O2P2Zn8-417324; N2O4-29047; N2Zn3-84918;
N3U2-644812; N4Si3-97567; N4Zr3-97998; Na0Sn2Sr-240007; Na0Sn2Yb-172210; Na3O3Sb-
23346; Na3S4Sb-44707; Na3SbSe4-65141; Na6O4Pb-21059; NbS4Tl3-600246; NbSe4Tl3-
600249; Nb3Sb2Te5-417101; NdOs4Sb2-79929; Nd3S4-645823; Nd4O9Os6-200870; Nd4Sb3-
645890; NiP3-23714; Ni3Pb2S2-159363; Ni3Sb4U3-23078; Ni3Sb4Zr3-87995; Ni3Sn4Th3-
657422; Ni3Sn4U3-105374; Ni3Sn4U3-646805; Ni6PbY2-54614; O2Pr3Sb5-22502; O2Sb5Yb3-
20945; OTa2-28387; O36P2Sc4-1719; O3V2-260212; O4Pt3-27836; O6Rb4-25718; O6Sr2WZn-
28599; O8SnTe3-9077; O8Te3Ti-9076; O8Te3Zr-9079; Os3Sn7-54605; Os4PrSb2-155178;
P2Ru4Tb-245294; P3Rh-23712; P3Ti4-648219; P4Th3-25724; P4U3-25725; Pb-54314;
Pb2Pd3S2-159365; Pd6S7-32053; Pr3Pt3Sb4-649207; Pr3S4-649249; Pr3Se4-649323; Pr3Te4-
649411; Pr4Sb3-649308; Pt3Sn4U3-649697; Re7Si6U4-2471; RhSb3-34049; Rh7Sb6Yb4-
409885; Rh7Sb6Yb4-421488; Ru3Sn7-54510; Ru4Sb2Sr-42962; S3Tm2-39240; S3Yb2-72010;
S4Sm3-2245; S4TaTl3-16571; S4Tl3V-16572; S4Tl3V-600245; Sb-108182; Sb3Tb4-601429;
Sb3Yb4-43031; Sb3Yb4-651757; Sb4Th3-16655; Se-104187; Se4Sm3-651872; Se4TaTl3-52431;
Se4Tb3-651982; Se4Tl3V-600248; Se4U3-23710; SiV3-52472; Sm3Te4-652658

Reference

1. Gong, W.; Tabata, T.; Takei, K.; Morihama, M.; Maeda, T.; Wada, T.
Crystallographic and Optical Properties of (Cu, Ag)2ZnSnS4 and (Cu, Ag)2ZnSnSe4
Solid Solutions. Phys. Status Solidi C 2015, 12, 700−703.

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