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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▹ dir. gap | ▴ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| AlSCl3O2 | COD | 4309364 | P-1 (2) | ✔ | 14 | 84 | 1 | 4.238 | 4.294 | 0.000 | (0;000) | ✗ | 30/01/17 |
| SnTe | COD | 9008726 | Fm-3m (225) | ✔ | 2 | 20 | 3 | 0.1954 | 0.233 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiCN | COD | 9008984 | Pnma (62) | ✔ | 12 | 48 | 1 | 5.7574 | 5.757 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Pd(SeBr3)2 | ICSD | 405774 | P-1 (2) | ✔ | 9 | 72 | 1 | 1.2955 | 1.324 | 0.000 | (0;000) | ✗ | 02/02/17 |
| As2Pt | COD | 9016654 | Pa3 (205) | ✔ | 12 | 80 | 3 | 0.314 | 1.006 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CdBiS2Cl | ICSD | 171724 | Pnma (62) | ✔ | 20 | 184 | 3 | 1.5239 | 1.525 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca3(AlAs2)2 | ICSD | 60161 | C2/c (15) | ✔ | 18 | 112 | 2 | 1.0249 | 1.025 | 0.000 | (0;000) | ✗ | 30/01/17 |
| HfFeCl6 | ICSD | 39817 | P-31c (163) | ✔ | 16 | 124 | 2 | 0.7637 | 0.783 | 0.000 | (0;000) | ✗ | 02/02/17 |
| As2O3 | COD | 4513566 | Fd-3m (227) | ✔ | 20 | 112 | 1 | 4.1418 | 4.179 | 0.000 | (0;000) | ✗ | 30/01/17 |
| NaPb2IO6 | ICSD | 428081 | P2_1/c (14) | ✔ | 20 | 160 | 3 | 1.8412 | 1.841 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2NaGaP2 | ICSD | 300112 | Ibam (72) | ✔ | 12 | 100 | 1 | 1.3963 | 1.396 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K4ZnAs2 | COD | 8102969 | R-3m (166) | ✔ | 7 | 58 | 1 | 0.7611 | 0.761 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ge2Te5As2 | ICSD | 68112 | P-3m1 (164) | ✔ | 9 | 48 | 2 | 0.1138 | 0.188 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Tl2TeBr6 | ICSD | 99127 | P4/mnc (128) | ✔ | 18 | 148 | 1 | 1.6322 | 1.833 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs3ZnBr5 | ICSD | 180053 | I4/mcm (140) | ✔ | 18 | 148 | 1 | 3.737 | 3.737 | 0.000 | (0;000) | ✗ | 02/02/17 |
| InTeBr | COD | 1524712 | P2_1/c (14) | ✔ | 12 | 104 | 2 | 1.6209 | 1.621 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Te6IrCl3 | ICSD | 423672 | R-3c (167) | ✔ | 20 | 148 | 3 | 0.6694 | 0.873 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrC2(SN)2 | ICSD | 94427 | C2/c (15) | ✔ | 14 | 80 | 1 | 3.9047 | 3.934 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca(CO)4 | ICSD | 248078 | I4_1/amd (141) | ✔ | 18 | 100 | 1 | 4.1602 | 4.205 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaH4(BrO)2 | ICSD | 33949 | C2/c (15) | ✔ | 18 | 80 | 1 | 4.3322 | 4.332 | 0.000 | (0;000) | ✗ | 02/02/17 |
| NaI | COD | 9008681 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 3.3039 | 3.304 | 0.000 | (0;000) | ✗ | 30/01/17 |
| BiF3 | COD | 1527437 | Pnma (62) | ✔ | 16 | 144 | 3 | 3.6893 | 3.690 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SnBr2 | ICSD | 411177 | Pnma (62) | ✔ | 12 | 112 | 1 | 2.2341 | 2.269 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SeN | COD | 2310337 | C2/c (15) | ✔ | 16 | 88 | 1 | 1.9008 | 1.974 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbIn5S8 | ICSD | 40877 | C2/m (12) | ✔ | 14 | 122 | 3 | 1.5186 | 1.658 | 0.000 | (0;000) | ✗ | 02/02/17 |
| KTlCl4 | COD | 1527421 | I4_1/a (88) | ✔ | 12 | 100 | 1 | 2.6111 | 2.611 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs3Sb2Br9 | ICSD | 39824 | P-3m1 (164) | ✔ | 14 | 100 | 2 | 1.4378 | 1.492 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca2HN | ICSD | 292 | Fd-3m (227) | ✔ | 16 | 104 | 1 | 0.2723 | 0.278 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Se | COD | 9013138 | R-3 (148) | ✔ | 6 | 36 | 1 | 1.2105 | 1.351 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K4GeO4 | ICSD | 37271 | P-1 (2) | ✔ | 18 | 128 | 1 | 2.9874 | 3.055 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sr4Li(BN2)3 | ICSD | 402173 | Im-3m (229) | ✔ | 14 | 82 | 1 | 2.0978 | 2.998 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K3Ag3As2 | COD | 7209371 | R-3m (166) | ✔ | 8 | 70 | 1 | 1.0898 | 1.090 | 0.000 | (0;000) | ✗ | 30/01/17 |
| InBiO3 | COD | 4002372 | Pnma (62) | ✔ | 20 | 184 | 3 | 2.1564 | 2.242 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Bi2Te4Pb | ICSD | 616936 | R-3m (166) | ✔ | 7 | 68 | 3 | 0.0449 | 0.134 | 0.000 | (1;111) | ✗ | 02/02/17 |
| Nb2Te4Cl10O | ICSD | 49920 | P-1 (2) | ✔ | 17 | 126 | 2 | 1.1278 | 1.256 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K3SeO4F | ICSD | 82750 | I4/mcm (140) | ✔ | 18 | 128 | 3 | 4.1863 | 4.311 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K4PbO4 | ICSD | 37268 | P-1 (2) | ✔ | 18 | 148 | 1 | 1.908 | 1.929 | 0.000 | (0;000) | ✗ | 02/02/17 |
| LiCaSb | ICSD | 52775 | Pnma (62) | ✔ | 12 | 72 | 1 | 0.2069 | 0.231 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Tl3BSe3 | COD | 1511327 | P2_1/m (11) | ✔ | 14 | 120 | 1 | 0.7064 | 0.794 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbAuBr4 | COD | 8103439 | P2_1/c (14) | ✔ | 12 | 96 | 1 | 1.5384 | 1.564 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Mg3B(OF)3 | COD | 9009572 | P6_3/m (176) | ✔ | 20 | 144 | 3 | 5.6931 | 5.716 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Na4TiO4 | ICSD | 69621 | P-1 (2) | ✔ | 18 | 144 | 1 | 3.3873 | 3.439 | 0.000 | (0;000) | ✗ | 02/02/17 |
| TaCl4 | ICSD | 402406 | C2/m (12) | ✔ | 10 | 82 | 1 | 1.0671 | 1.181 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2Ag2GeSe4 | ICSD | 420014 | Fddd (70) | ✔ | 18 | 136 | 3 | 1.2339 | 1.270 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Rb3Sb2Br9 | ICSD | 39823 | P-3m1 (164) | ✔ | 14 | 100 | 2 | 1.5771 | 1.799 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2Sn(AuS2)2 | ICSD | 74022 | P-1 (2) | ✔ | 18 | 156 | 1 | 1.7411 | 1.955 | 0.000 | (0;000) | ✗ | 30/01/17 |
| AgN3 | COD | 4307489 | P2_1/c (14) | ✔ | 16 | 104 | 3 | 1.6308 | 1.831 | 0.000 | (0;000) | ✗ | 30/01/17 |
| BCl | COD | 9008995 | P4_2/nmc (137) | ✔ | 16 | 80 | 2 | 3.0503 | 3.056 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sr2IN | COD | 2215222 | R-3m (166) | ✔ | 4 | 32 | 1 | 1.861 | 1.861 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Rb3PdF5 | ICSD | 35285 | P4/mbm (127) | ✔ | 18 | 160 | 1 | 2.4592 | 2.462 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K4CdP2 | ICSD | 61084 | R-3m (166) | ✔ | 7 | 58 | 1 | 0.89 | 0.963 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrLiAlF6 | ICSD | 68905 | P-31c (163) | ✔ | 18 | 116 | 1 | 7.6302 | 7.645 | 0.000 | (0;000) | ✗ | 30/01/17 |
| BaMoO4 | COD | 2300459 | I4_1/a (88) | ✔ | 12 | 96 | 1 | 4.5904 | 4.590 | 0.000 | (0;000) | ✗ | 02/02/17 |
| MoPb2O5 | COD | 7220560 | C2/m (12) | ✔ | 16 | 144 | 3 | 2.6543 | 2.911 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2TeCl6 | COD | 1010188 | I4/mmm (139) | ✔ | 9 | 66 | 1 | 2.3605 | 2.621 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsI4 | ICSD | 44621 | P2_1/c (14) | ✔ | 20 | 148 | 1 | 1.4286 | 1.453 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CdH6C2I2(NO)2 | ICSD | 192774 | P-1 (2) | ✔ | 15 | 62 | 1 | 2.8954 | 2.929 | 0.000 | (0;000) | ✗ | 02/02/17 |
| VNCl4 | ICSD | 28128 | P-1 (2) | ✔ | 12 | 92 | 1 | 1.1219 | 1.234 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CaTiO3 | COD | 2310618 | Pnma (62) | ✔ | 20 | 160 | 3 | 2.2046 | 2.205 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2Al2P2O9 | ICSD | 280275 | P-1 (2) | ✔ | 15 | 88 | 2 | 5.2554 | 5.386 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Sr2ScSbO6 | ICSD | 262994 | P2_1/c (14) | ✔ | 20 | 144 | 3 | 3.7678 | 3.771 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbCa2Nb3O10 | ICSD | 260289 | P4/mmm (123) | ✔ | 16 | 128 | 2 | 1.8878 | 2.242 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbHSO2 | ICSD | 425888 | C2/m (12) | ✔ | 20 | 112 | 1 | 1.7316 | 1.779 | 0.000 | (0;000) | ✗ | 02/02/17 |
| HfCl4 | ICSD | 402054 | P2/c (13) | ✔ | 10 | 80 | 1 | 4.0299 | 4.070 | 0.000 | (0;000) | ✗ | 02/02/17 |
| GaI3 | ICSD | 413457 | P2_1/c (14) | ✔ | 16 | 136 | 1 | 1.9315 | 1.958 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsNa2BO3 | ICSD | 67524 | Pmmn (59) | ✔ | 14 | 96 | 1 | 3.5967 | 3.648 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Pb5(SI3)2 | ICSD | 25304 | C2/m (12) | ✔ | 13 | 124 | 3 | 1.2818 | 1.326 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaCa(CO3)2 | COD | 9013465 | P2_1/m (11) | ✔ | 20 | 128 | 1 | 4.8058 | 4.848 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cd3PCl3 | COD | 1001626 | P-3 (147) | ✔ | 14 | 124 | 3 | 2.0234 | 2.170 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsB(CN)4 | COD | 4308582 | I4_1/a (88) | ✔ | 20 | 96 | 1 | 6.6641 | 6.715 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2Pt3S4 | ICSD | 26266 | Fmmm (69) | ✔ | 9 | 72 | 1 | 1.1613 | 1.421 | 0.000 | (0;000) | ✗ | 02/02/17 |
| AlSbI6 | ICSD | 38253 | C2/m (12) | ✔ | 16 | 100 | 2 | 1.8332 | 1.897 | 0.000 | (0;000) | ✗ | 30/01/17 |
| KNaMg2Si4(O5F)2 | ICSD | 98196 | C2/m (12) | ✔ | 20 | 128 | 2 | 5.3922 | 5.392 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CIF3 | ICSD | 73268 | Cmce (64) | ✔ | 20 | 128 | 1 | 3.7955 | 3.808 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Pd(NO3)2 | ICSD | 425998 | P2_1/c (14) | ✔ | 18 | 128 | 2 | 1.5489 | 1.549 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ReClO3 | ICSD | 416751 | P2_1/c (14) | ✔ | 20 | 160 | 1 | 3.6638 | 3.734 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cd(InSe2)2 | ICSD | 52811 | Fd-3m (227) | ✔ | 14 | 124 | 3 | 0.2271 | 0.316 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbAgO | COD | 1509490 | I4/mmm (139) | ✔ | 12 | 104 | 3 | 1.5038 | 1.504 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CN | COD | 2310460 | Pbca (61) | ✔ | 16 | 72 | 1 | 5.2499 | 5.250 | 0.000 | (0;000) | ✗ | 02/02/17 |
| LiCaGaF6 | ICSD | 152300 | P-31c (163) | ✔ | 18 | 136 | 2 | 5.5593 | 5.621 | 0.000 | (0;000) | ✗ | 02/02/17 |
| GaAg(PSe3)2 | ICSD | 71971 | P-31c (163) | ✔ | 20 | 140 | 2 | 0.5331 | 0.564 | 0.000 | (0;000) | ✗ | 30/01/17 |
| VAgO3 | COD | 1509498 | C2/c (15) | ✔ | 20 | 168 | 3 | 1.898 | 1.899 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Cs2NaBiCl6 | ICSD | 59195 | Fm-3m (225) | ✔ | 10 | 84 | 2 | 2.9309 | 3.206 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Te4MoBr | ICSD | 82245 | P-1 (2) | ✔ | 12 | 90 | 2 | 0.8068 | 0.807 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Rb2TeCl6 | COD | 1010232 | Fm-3m (225) | ✔ | 9 | 66 | 2 | 2.5055 | 2.733 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BiSI | ICSD | 25575 | Pnma (62) | ✔ | 12 | 112 | 1 | 0.8593 | 1.045 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ru(CO)4 | ICSD | 72577 | Ibam (72) | ✔ | 18 | 112 | 1 | 2.2438 | 2.285 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2TeBr6 | ICSD | 65118 | Fm-3m (225) | ✔ | 9 | 66 | 2 | 1.952 | 2.209 | 0.000 | (0;000) | ✗ | 02/02/17 |
| GeH3Cl | ICSD | 62109 | Cmc2_1 (36) | ✗ | 10 | 28 | 1 | 4.9989 | 5.116 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SrS | COD | 9008728 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 2.4425 | 2.896 | 0.000 | (0;000) | ✗ | 27/01/17 |
| OsC3I2O3 | ICSD | 68901 | C2/m (12) | ✔ | 18 | 120 | 1 | 1.7617 | 1.846 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sn2IF3 | ICSD | 38268 | Cmcm (63) | ✔ | 12 | 112 | 1 | 2.3121 | 2.457 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BI3 | COD | 1511187 | P6_3/m (176) | ✔ | 8 | 48 | 1 | 2.4263 | 2.517 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaS | COD | 9016579 | Pnma (62) | ✔ | 8 | 64 | 1 | 1.0583 | 1.097 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaN6 | COD | 8103674 | P2_1/m (11) | ✔ | 14 | 80 | 1 | 3.9887 | 3.989 | 0.000 | (0;000) | ✗ | 02/02/17 |
| I | COD | 1512512 | Cmce (64) | ✔ | 4 | 28 | 1 | 0.7424 | 0.768 | 0.000 | (0;000) | ✗ | 30/01/17 |
| PAuS4 | COD | 1510268 | P-1 (2) | ✔ | 12 | 80 | 1 | 1.0351 | 1.410 | 0.000 | (0;000) | ✗ | 02/02/17 |
| InFeBr3 | ICSD | 75469 | Pnma (62) | ✔ | 20 | 168 | 3 | 0.209 | 0.339 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Bi(TeBr2)2 | ICSD | 83806 | P-1 (2) | ✔ | 14 | 110 | 3 | 1.0464 | 1.099 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2LiAlP2 | ICSD | 77275 | Ibam (72) | ✔ | 12 | 68 | 1 | 1.9439 | 2.255 | 0.000 | (0;000) | ✗ | 30/01/17 |