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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▹ dir. gap | ▴ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| K3YF6 | ICSD | 416296 | P2_1/c (14) | ✔ | 20 | 160 | 1 | 6.6499 | 6.735 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba(ZnAs)2 | COD | 7221354 | Pnma (62) | ✔ | 20 | 176 | 3 | 0.1744 | 0.174 | 0.000 | (0;000) | ✗ | 30/01/17 |
| In6Ga2PtO8 | ICSD | 411505 | Fm-3m (225) | ✔ | 17 | 162 | 3 | 0.6207 | 0.634 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K3ReC4(N2O)2 | ICSD | 16121 | P-1 (2) | ✔ | 14 | 90 | 1 | 2.574 | 2.574 | 0.000 | (0;000) | ✗ | 02/02/17 |
| InSiTe3 | ICSD | 66356 | P-31m (162) | ✔ | 10 | 70 | 2 | 0.2799 | 0.602 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2SnBr6 | ICSD | 158955 | Fm-3m (225) | ✔ | 9 | 74 | 2 | 1.3293 | 1.329 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BiClF8 | ICSD | 39555 | P-1 (2) | ✔ | 20 | 156 | 1 | 2.8713 | 2.871 | 0.000 | (0;000) | ✗ | 02/02/17 |
| NaAgO | COD | 1509474 | I4/mmm (139) | ✔ | 12 | 104 | 3 | 1.3096 | 1.333 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CsK2Sc(PO4)2 | ICSD | 61787 | P-3m1 (164) | ✔ | 14 | 96 | 3 | 4.3143 | 4.408 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaMg(CO2)2 | ICSD | 193061 | C2/m (12) | ✔ | 8 | 52 | 1 | 1.5397 | 1.540 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrS | ICSD | 52111 | Pm-3m (221) | ✔ | 2 | 16 | 1 | 1.0911 | 1.447 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NbBr5 | COD | 8102968 | P-1 (2) | ✔ | 12 | 96 | 1 | 0.1832 | 0.196 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2PtCl4 | COD | 1010083 | P4/mmm (123) | ✔ | 7 | 56 | 1 | 1.5056 | 1.537 | 0.000 | (0;000) | ✗ | 02/02/17 |
| In2HgS4 | COD | 9012324 | Fd-3m (227) | ✔ | 14 | 124 | 3 | 0.6681 | 0.867 | 0.000 | (0;000) | ✗ | 02/02/17 |
| P2S7 | ICSD | 423062 | P-1 (2) | ✔ | 18 | 104 | 1 | 1.8252 | 1.896 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SbTe2F6 | COD | 4031419 | P-1 (2) | ✔ | 18 | 118 | 2 | 1.0596 | 1.284 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2Ag2SnSe4 | ICSD | 90119 | P2/c (13) | ✔ | 18 | 156 | 2 | 0.9661 | 0.966 | 0.000 | (0;000) | ✗ | 30/01/17 |
| SnI2 | ICSD | 2831 | C2/m (12) | ✔ | 9 | 84 | 3 | 1.373 | 1.650 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Pd(Se3Br)2 | ICSD | 418160 | P-1 (2) | ✔ | 9 | 68 | 2 | 0.7959 | 0.796 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Rb2Hg2PdCl8 | ICSD | 203187 | C2/m (12) | ✔ | 13 | 116 | 1 | 1.737 | 1.763 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba2P7I | ICSD | 426195 | P2_1/m (11) | ✔ | 20 | 124 | 1 | 1.6064 | 1.767 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SiCl2O | COD | 7028093 | P-1 (2) | ✔ | 16 | 96 | 1 | 5.8349 | 5.921 | 0.000 | (0;000) | ✗ | 02/02/17 |
| FeTeAs | ICSD | 610529 | P2_1/c (14) | ✔ | 12 | 76 | 3 | 0.5659 | 0.631 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Cs2Ni3Se4 | ICSD | 33891 | Fmmm (69) | ✔ | 9 | 72 | 1 | 0.6 | 0.806 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs(SbS2)2 | ICSD | 67976 | P-1 (2) | ✔ | 14 | 86 | 3 | 1.2748 | 1.768 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsSnCl3 | COD | 1527954 | P2_1/c (14) | ✔ | 20 | 176 | 1 | 2.8109 | 2.811 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SnCl2 | COD | 2310517 | Pnma (62) | ✔ | 12 | 112 | 1 | 2.9786 | 3.228 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba3InS4Cl | ICSD | 427796 | I4/mcm (140) | ✔ | 18 | 148 | 1 | 2.8306 | 2.941 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaSnF4 | ICSD | 166207 | P4/nmm (129) | ✔ | 12 | 104 | 1 | 3.6554 | 3.729 | 0.000 | (0;000) | ✗ | 02/02/17 |
| HfTlCuSe3 | ICSD | 82563 | Cmcm (63) | ✔ | 12 | 108 | 3 | 0.4825 | 0.512 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ZnB2(CN)8 | ICSD | 415547 | P-3m1 (164) | ✔ | 19 | 90 | 3 | 5.6043 | 5.632 | 0.000 | (0;000) | ✗ | 02/02/17 |
| NbSeBr3 | COD | 4030713 | P2/c (13) | ✔ | 20 | 160 | 1 | 0.0742 | 0.158 | 0.000 | (0;000) | ✗ | 02/02/17 |
| AsClF8 | ICSD | 23775 | C2/c (15) | ✔ | 20 | 136 | 1 | 3.8415 | 3.876 | 0.000 | (0;000) | ✗ | 30/01/17 |
| H5C2NO2 | COD | 2201044 | P2_1 (4) | ✗ | 20 | 60 | 1 | 5.21 | 5.309 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SrZnCl4 | ICSD | 410191 | I4_1/a (88) | ✔ | 12 | 100 | 1 | 4.4129 | 4.413 | 0.000 | (0;000) | ✗ | 02/02/17 |
| TaAgF6 | COD | 1509333 | P4_2/mcm (132) | ✔ | 16 | 132 | 3 | 3.4968 | 3.507 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CsAgCl3 | COD | 1509779 | I4/mmm (139) | ✔ | 10 | 82 | 2 | 0.6015 | 0.679 | 0.000 | (0;000) | ✗ | 30/01/17 |
| KCdCl3 | ICSD | 33281 | Pnma (62) | ✔ | 20 | 168 | 2 | 3.676 | 3.816 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs3BP2 | COD | 8103455 | C2/c (15) | ✔ | 12 | 80 | 1 | 1.8676 | 1.908 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsTe | ICSD | 83351 | Pbam (55) | ✔ | 8 | 60 | 1 | 0.9969 | 1.077 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K5CuAs2 | COD | 1008879 | P6_3/mmc (194) | ✔ | 16 | 132 | 1 | 0.3772 | 0.473 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Pb2SO5 | ICSD | 30627 | C2/m (12) | ✔ | 16 | 128 | 3 | 2.5863 | 2.595 | 0.000 | (0;000) | ✗ | 02/02/17 |
| AgAuCl4 | COD | 7209314 | C2/c (15) | ✔ | 12 | 100 | 2 | 0.8582 | 0.858 | 0.000 | (0;000) | ✗ | 30/01/17 |
| K2PAu | COD | 1008465 | Cmcm (63) | ✔ | 8 | 68 | 1 | 0.8255 | 0.826 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Tl2Sn(AsS3)2 | COD | 9012866 | P-3 (147) | ✔ | 11 | 86 | 2 | 0.9286 | 0.958 | 0.000 | (0;000) | ✗ | 30/01/17 |
| HgCSNCl | ICSD | 409579 | Pnma (62) | ✔ | 20 | 136 | 3 | 2.6253 | 2.625 | 0.000 | (0;000) | ✗ | 02/02/17 |
| S(IN)2 | ICSD | 72363 | P-1 (2) | ✔ | 20 | 120 | 2 | 1.0885 | 1.190 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Pb2ClOF | COD | 9012904 | Cmme (67) | ✔ | 10 | 96 | 2 | 2.3301 | 2.444 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sr2I2O | COD | 8102957 | Ibam (72) | ✔ | 10 | 80 | 1 | 3.1001 | 3.225 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Li2B2Se5 | COD | 1510746 | C2/c (15) | ✔ | 18 | 84 | 3 | 1.7208 | 1.912 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sc7CoBr12 | ICSD | 424474 | R-3 (148) | ✔ | 20 | 178 | 3 | 0.1021 | 0.145 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrCN2 | ICSD | 75040 | Pnma (62) | ✔ | 16 | 96 | 1 | 3.7125 | 4.317 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsAg3Se2 | COD | 1509996 | C2/m (12) | ✔ | 12 | 108 | 1 | 0.1996 | 0.200 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Na2AgSb | COD | 7209348 | Cmcm (63) | ✔ | 8 | 68 | 1 | 0.5506 | 0.615 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Tl2TeCl6 | COD | 1010192 | Fm-3m (225) | ✔ | 9 | 74 | 2 | 2.4889 | 2.708 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Hg2GeO4 | ICSD | 26340 | Fddd (70) | ✔ | 14 | 104 | 3 | 1.0281 | 1.146 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K5Au(IO)2 | ICSD | 40376 | Pbam (55) | ✔ | 20 | 164 | 1 | 1.9228 | 1.959 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Te6IrI3 | ICSD | 423670 | R-3c (167) | ✔ | 20 | 148 | 3 | 0.6895 | 0.711 | 0.000 | (0;000) | ✗ | 02/02/17 |
| GeAs | ICSD | 86361 | C2/m (12) | ✔ | 12 | 54 | 3 | 0.3292 | 0.355 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ca3(GaN2)2 | COD | 4323350 | C2/c (15) | ✔ | 18 | 152 | 2 | 1.9889 | 1.989 | 0.000 | (0;000) | ✗ | 02/02/17 |
| KI | ICSD | 61661 | Pm-3m (221) | ✔ | 2 | 16 | 1 | 3.6931 | 3.693 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CsAuSe | COD | 1510104 | Cmcm (63) | ✔ | 6 | 52 | 1 | 1.5866 | 1.850 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K3CaP2HO8 | ICSD | 35344 | C2/m (12) | ✔ | 15 | 96 | 1 | 5.1444 | 5.144 | 0.000 | (0;000) | ✗ | 02/02/17 |
| TeAuI | COD | 1510182 | P2_1/c (14) | ✔ | 12 | 96 | 2 | 0.8628 | 1.046 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba(P2Au)2 | COD | 4335202 | Fddd (70) | ✔ | 14 | 104 | 3 | 0.2951 | 0.652 | 0.000 | (0;000) | ✗ | 01/02/17 |
| SeBr | ICSD | 37017 | P2_1/c (14) | ✔ | 16 | 104 | 1 | 1.7231 | 1.861 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K3Al2As3 | COD | 1518076 | P2_1/m (11) | ✔ | 16 | 96 | 1 | 1.3297 | 1.330 | 0.000 | (0;000) | ✗ | 30/01/17 |
| KI | COD | 9009735 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 3.6596 | 3.660 | 0.000 | (0;000) | ✗ | 30/01/17 |
| SbCl5 | ICSD | 412111 | P6_3/mmc (194) | ✔ | 12 | 80 | 1 | 1.8539 | 1.854 | 0.000 | (0;000) | ✗ | 02/02/17 |
| TiGeTe6 | ICSD | 73014 | C2/m (12) | ✔ | 16 | 104 | 2 | 0.1456 | 0.234 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbAsO2 | ICSD | 413150 | Pbcm (57) | ✔ | 16 | 104 | 1 | 4.0164 | 4.019 | 0.000 | (0;000) | ✗ | 30/01/17 |
| KNO3 | ICSD | 52376 | Pnma (62) | ✔ | 20 | 128 | 1 | 2.3104 | 2.310 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2GeAs2 | COD | 1008520 | Ibam (72) | ✔ | 10 | 64 | 1 | 0.8312 | 0.962 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Na2Cu4S3 | COD | 1525200 | C2/m (12) | ✔ | 18 | 160 | 1 | 0.1149 | 0.115 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca2MnReO6 | ICSD | 247998 | P2_1/c (14) | ✔ | 20 | 172 | 3 | 0.009 | 0.021 | 0.000 | (1;010) | ✗ | 02/02/17 |
| AgTeO3 | ICSD | 415472 | P2_1/m (11) | ✔ | 20 | 140 | 3 | 1.3644 | 1.456 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Cs2CdFe(CN)6 | ICSD | 151696 | Fm-3m (225) | ✔ | 16 | 92 | 3 | 3.799 | 3.888 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Rb3Ge4Au | COD | 1510175 | Pmmn (59) | ✔ | 16 | 108 | 3 | 0.8011 | 0.975 | 0.000 | (0;000) | ✗ | 02/02/17 |
| IF3 | ICSD | 411036 | Pnma (62) | ✔ | 16 | 112 | 1 | 2.2231 | 2.317 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SiSe2 | ICSD | 24592 | Ibam (72) | ✔ | 6 | 32 | 1 | 2.1117 | 2.277 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ca(GaP)2 | ICSD | 422525 | P6_3/mmc (194) | ✔ | 10 | 92 | 2 | 0.2119 | 0.872 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba3BAsO3 | ICSD | 402682 | P6_3/mmc (194) | ✔ | 16 | 112 | 1 | 1.3926 | 1.694 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CdAs | ICSD | 432 | Pbca (61) | ✔ | 16 | 136 | 3 | 0.1609 | 0.448 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ba3(SiAs2)2 | ICSD | 41183 | C2/c (15) | ✔ | 18 | 116 | 1 | 0.7517 | 0.757 | 0.000 | (0;000) | ✗ | 30/01/17 |
| NaB(CN)4 | COD | 4308585 | Fd-3m (227) | ✔ | 20 | 96 | 1 | 6.8589 | 6.878 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbZrCdF7 | ICSD | 245783 | Cmcm (63) | ✔ | 20 | 148 | 3 | 5.4062 | 5.487 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2SeBr6 | COD | 1010627 | Fm-3m (225) | ✔ | 9 | 66 | 2 | 1.6082 | 1.983 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SiI3 | COD | 2019712 | R-3 (148) | ✔ | 8 | 50 | 1 | 2.7095 | 2.751 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CaPSe3 | ICSD | 412765 | P2_1/c (14) | ✔ | 20 | 132 | 1 | 2.2546 | 2.255 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2As2Pt | ICSD | 610762 | Cmcm (63) | ✔ | 10 | 76 | 1 | 0.2624 | 0.291 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Sr2Zn2As3 | COD | 4328428 | C2/m (12) | ✔ | 14 | 118 | 1 | 0.1356 | 0.139 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ba3(InP2)2 | ICSD | 402812 | C2/c (15) | ✔ | 18 | 152 | 2 | 1.1479 | 1.148 | 0.000 | (0;000) | ✗ | 02/02/17 |
| TlS | ICSD | 651247 | I4/mcm (140) | ✔ | 8 | 76 | 1 | 0.2067 | 0.589 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Te2O3F2 | ICSD | 82162 | P-1 (2) | ✔ | 14 | 88 | 2 | 3.5099 | 3.574 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsSnF3 | ICSD | 236903 | P2_1/c (14) | ✔ | 20 | 176 | 1 | 3.7279 | 3.733 | 0.000 | (0;000) | ✗ | 02/02/17 |
| S(IO3)2 | ICSD | 6220 | C2/c (15) | ✔ | 18 | 112 | 2 | 1.8407 | 1.938 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CNCl | ICSD | 86484 | C2/c (15) | ✔ | 18 | 96 | 1 | 3.7201 | 3.910 | 0.000 | (0;000) | ✗ | 02/02/17 |
| LiYO2 | COD | 1008941 | P2_1/c (14) | ✔ | 16 | 104 | 3 | 4.2319 | 4.232 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sr(InP)2 | COD | 2017324 | P6_3/mmc (194) | ✔ | 10 | 92 | 2 | 0.3909 | 0.391 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca3AsBr3 | ICSD | 426 | Pm-3m (221) | ✔ | 7 | 56 | 1 | 1.5395 | 1.540 | 0.000 | (0;000) | ✗ | 30/01/17 |