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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▴ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Y2C(NO)2 | ICSD | 245332 | P-3m1 (164) | ✔ | 7 | 48 | 3 | 4.0052 | 4.005 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaP4N7 | ICSD | 410629 | C2/c (15) | ✔ | 24 | 128 | 3 | 3.9679 | 4.005 | 0.000 | (0;000) | ✗ | 04/08/17 |
| AlTlF4 | COD | 1000407 | I4/mcm (140) | ✔ | 12 | 88 | 2 | 4.0057 | 4.006 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Bi(BO2)3 | ICSD | 245890 | C2 (5) | ✗ | 10 | 50 | 3 | 3.6363 | 4.007 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Li2CO3 | COD | 1531432 | P6_3/mcm (193) | ✔ | 12 | 56 | 1 | 3.5493 | 4.009 | 0.000 | (0;000) | ✗ | 27/01/17 |
| TlClO3 | ICSD | 76434 | R3m (160) | ✗ | 5 | 38 | 1 | 3.9476 | 4.010 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Bi(BO2)3 | ICSD | 245893 | C2 (5) | ✗ | 10 | 50 | 3 | 3.6325 | 4.010 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CsBiF6 | COD | 1527499 | R-3 (148) | ✔ | 8 | 66 | 1 | 4.0108 | 4.011 | 0.000 | (0;000) | ✗ | 05/01/17 |
| NaBeH3 | COD | 4343940 | Pm-3m (221) | ✔ | 5 | 16 | 1 | 1.0974 | 4.012 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Li2TiF6 | COD | 1000167 | P4_2/mnm (136) | ✔ | 18 | 120 | 1 | 4.0121 | 4.012 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Rb2LiAsO4 | ICSD | 36644 | Cmc2_1 (36) | ✗ | 16 | 100 | 1 | 3.9754 | 4.015 | 0.000 | (0;000) | ✗ | 21/03/17 |
| RbAsO2 | ICSD | 413150 | Pbcm (57) | ✔ | 16 | 104 | 1 | 4.0164 | 4.019 | 0.000 | (0;000) | ✗ | 30/01/17 |
| NaSc(GeO3)2 | ICSD | 22503 | C2/c (15) | ✔ | 20 | 128 | 3 | 4.0198 | 4.020 | 0.000 | (0;000) | ✗ | 02/02/17 |
| AlN | ICSD | 181066 | F-43m (216) | ✗ | 2 | 8 | 3 | 3.3052 | 4.020 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaAlO2 | ICSD | 79404 | Pna2_1 (33) | ✗ | 16 | 96 | 3 | 3.9693 | 4.020 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Bi(BO2)3 | ICSD | 245894 | C2 (5) | ✗ | 10 | 50 | 3 | 3.6372 | 4.021 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca2ScSbO6 | ICSD | 262995 | P2_1/c (14) | ✔ | 20 | 144 | 3 | 3.8324 | 4.021 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2Li2GeO4 | ICSD | 36532 | P-1 (2) | ✔ | 18 | 104 | 2 | 3.9221 | 4.022 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Bi(BO2)3 | ICSD | 48025 | C2 (5) | ✗ | 10 | 50 | 3 | 3.639 | 4.023 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Bi(BO2)3 | ICSD | 245895 | C2 (5) | ✗ | 10 | 50 | 3 | 3.6421 | 4.024 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Bi(BO2)3 | ICSD | 245897 | C2 (5) | ✗ | 10 | 50 | 3 | 3.6445 | 4.025 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaHBr | COD | 9009166 | P4/nmm (129) | ✔ | 6 | 36 | 1 | 3.6383 | 4.028 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Sr(HO)2 | ICSD | 15167 | Pnma (62) | ✔ | 20 | 96 | 1 | 3.9041 | 4.028 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Al2CdCl8 | ICSD | 62037 | Pc (7) | ✗ | 22 | 148 | 3 | 4.0271 | 4.029 | 0.000 | (0;000) | ✗ | 04/08/17 |
| AlTl2F5 | ICSD | 109365 | Cmcm (63) | ✔ | 16 | 128 | 1 | 3.9681 | 4.029 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Cs2Li3GaO4 | ICSD | 69491 | Ibam (72) | ✔ | 20 | 128 | 2 | 4.0292 | 4.029 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ZrO2 | ICSD | 164736 | P4_2/nmc (137) | ✔ | 6 | 48 | 3 | 3.9588 | 4.029 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaO | COD | 9006708 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 3.649 | 4.030 | 0.000 | (0;000) | ✗ | 27/01/17 |
| MgO | COD | 9006763 | Fm-3m (225) | ✔ | 2 | 16 | 3 | 4.0329 | 4.033 | 0.000 | (0;000) | ✗ | 27/01/17 |
| H4BrN | ICSD | 43300 | P-43m (215) | ✗ | 6 | 16 | 1 | 4.0345 | 4.035 | 0.000 | (0;000) | ✗ | 15/02/17 |
| RbBrO3 | ICSD | 74768 | R3m (160) | ✗ | 5 | 34 | 1 | 4.0343 | 4.035 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Bi(BO2)3 | ICSD | 245892 | C2 (5) | ✗ | 10 | 50 | 3 | 3.6481 | 4.036 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SnF3 | ICSD | 33786 | Fm-3m (225) | ✔ | 8 | 70 | 3 | 3.359 | 4.041 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2MgSiO4 | ICSD | 15619 | Pc (7) | ✗ | 16 | 112 | 3 | 3.9447 | 4.042 | 0.000 | (0;000) | ✗ | 29/03/17 |
| LiCo(CO)4 | ICSD | 30854 | P-43m (215) | ✗ | 10 | 60 | 3 | 4.0417 | 4.042 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Rb2LiVO4 | ICSD | 40218 | Cmc2_1 (36) | ✗ | 16 | 116 | 1 | 3.9707 | 4.042 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Li5Cl3O | ICSD | 419852 | I4/mcm (140) | ✔ | 18 | 84 | 1 | 3.9676 | 4.045 | 0.000 | (0;000) | ✗ | 02/02/17 |
| KSnSO4F | ICSD | 94532 | P-1 (2) | ✔ | 16 | 120 | 1 | 3.9195 | 4.046 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2NaVO4 | ICSD | 65963 | P2_1/m (11) | ✔ | 16 | 128 | 1 | 3.9489 | 4.047 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ZrGeO4 | ICSD | 29262 | I4_1/a (88) | ✔ | 12 | 64 | 3 | 3.8336 | 4.048 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiCSN | ICSD | 425061 | Pnma (62) | ✔ | 16 | 72 | 1 | 3.7343 | 4.049 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca3TeO6 | ICSD | 16362 | P2_1/c (14) | ✔ | 20 | 144 | 1 | 3.7915 | 4.049 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2RbBiF6 | ICSD | 9384 | Fm-3m (225) | ✔ | 10 | 84 | 3 | 4.0212 | 4.051 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Y2Si2O7 | ICSD | 28212 | P2_1/c (14) | ✔ | 22 | 144 | 3 | 4.0515 | 4.052 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Cs2LiCo(CN)6 | ICSD | 23204 | Fm-3m (225) | ✔ | 16 | 92 | 2 | 4.0485 | 4.056 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba2TaInO6 | ICSD | 189520 | Fm-3m (225) | ✔ | 10 | 82 | 3 | 4.0575 | 4.058 | 0.000 | (0;000) | ✗ | 05/01/17 |
| SrHfO3 | COD | 1010425 | Pm-3m (221) | ✔ | 5 | 40 | 3 | 3.8365 | 4.058 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaZr(BO3)2 | ICSD | 95527 | R3c (161) | ✗ | 20 | 112 | 2 | 4.0582 | 4.058 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Hg(CN)2 | ICSD | 15896 | I-42d (122) | ✗ | 20 | 120 | 3 | 3.9723 | 4.059 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Li3BN2 | COD | 1511227 | P4_2/mnm (136) | ✔ | 12 | 44 | 1 | 3.4812 | 4.061 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ge(TeO3)2 | COD | 2017124 | P2_1/c (14) | ✔ | 18 | 104 | 3 | 3.9301 | 4.065 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2LiVO4 | ICSD | 65945 | C2/m (12) | ✔ | 16 | 116 | 1 | 4.0171 | 4.066 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrHCl | COD | 9009183 | P4/nmm (129) | ✔ | 6 | 36 | 1 | 4.0353 | 4.068 | 0.000 | (0;000) | ✗ | 27/01/17 |
| HfCl4 | ICSD | 402054 | P2/c (13) | ✔ | 10 | 80 | 1 | 4.0299 | 4.070 | 0.000 | (0;000) | ✗ | 02/02/17 |
| H2C3Cl | COD | 2006743 | P2_1/c (14) | ✔ | 24 | 84 | 1 | 4.0279 | 4.071 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Ca4Al6O13 | ICSD | 245370 | I-43m (217) | ✗ | 23 | 136 | 3 | 4.0244 | 4.073 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Li3VO4 | COD | 1528868 | Pmn2_1 (31) | ✗ | 16 | 92 | 1 | 4.0483 | 4.077 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Sr(AsO3)2 | ICSD | 420297 | P6_3/mcm (193) | ✔ | 18 | 112 | 2 | 3.844 | 4.081 | 0.000 | (0;000) | ✗ | 30/01/17 |
| CsBO2 | COD | 1511080 | R-3c (167) | ✔ | 24 | 144 | 2 | 4.077 | 4.084 | 0.000 | (0;000) | ✗ | 04/08/17 |
| NaSi2N3 | ICSD | 72466 | Cmc2_1 (36) | ✗ | 12 | 64 | 3 | 4.0847 | 4.085 | 0.000 | (0;000) | ✗ | 06/10/16 |
| RbBO2 | COD | 2014187 | R-3c (167) | ✔ | 24 | 144 | 1 | 4.0852 | 4.085 | 0.000 | (0;000) | ✗ | 04/08/17 |
| P2CS2(OF)2 | COD | 2001345 | P2 (3) | ✗ | 18 | 104 | 1 | 3.9644 | 4.085 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Sr2YSbO6 | ICSD | 154033 | P2_1/c (14) | ✔ | 20 | 144 | 3 | 4.0722 | 4.086 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Sr3GaO4F | ICSD | 50734 | I4/mcm (140) | ✔ | 18 | 148 | 1 | 3.9186 | 4.088 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SiBr3 | COD | 2019711 | C2/m (12) | ✔ | 8 | 50 | 1 | 4.0947 | 4.095 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Na3InCl6 | ICSD | 154092 | P-31c (163) | ✔ | 20 | 164 | 1 | 4.0782 | 4.095 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Na3Mo(OF)3 | ICSD | 97452 | R3 (146) | ✗ | 10 | 80 | 1 | 3.9124 | 4.098 | 0.000 | (0;000) | ✗ | 15/02/17 |
| CsAl(MoO4)2 | COD | 2201257 | P-3m1 (164) | ✔ | 12 | 88 | 2 | 4.0981 | 4.098 | 0.000 | (0;000) | ✗ | 30/01/17 |
| H2C2O | COD | 7054714 | P-1 (2) | ✔ | 20 | 64 | 1 | 3.9925 | 4.100 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Na3ScCl6 | ICSD | 166749 | P2_1/c (14) | ✔ | 20 | 160 | 1 | 4.0856 | 4.103 | 0.000 | (0;000) | ✗ | 02/02/17 |
| PH4Br | ICSD | 23691 | P4/nmm (129) | ✔ | 12 | 32 | 1 | 3.9308 | 4.105 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SiO2 | COD | 4124073 | R-3m (166) | ✔ | 18 | 96 | 3 | 4.1075 | 4.108 | 0.000 | (0;000) | ✗ | 02/02/17 |
| YH3(CO2)3 | ICSD | 109739 | R3m (160) | ✗ | 13 | 62 | 3 | 4.1092 | 4.109 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Cs2MgFe(CN)6 | ICSD | 6086 | Fm-3m (225) | ✔ | 16 | 90 | 3 | 3.9146 | 4.111 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2Pb(SO4)2 | COD | 9012718 | R-3m (166) | ✔ | 13 | 92 | 1 | 3.8802 | 4.111 | 0.000 | (0;000) | ✗ | 27/01/17 |
| MgBr2 | COD | 9009107 | P-3m1 (164) | ✔ | 3 | 24 | 2 | 4.1115 | 4.112 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Li2S | COD | 1526194 | Pnma (62) | ✔ | 12 | 48 | 2 | 3.8559 | 4.113 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ba2TiOF6 | COD | 1000341 | Cc (9) | ✗ | 20 | 160 | 1 | 4.1131 | 4.113 | 0.000 | (0;000) | ✗ | 21/03/17 |
| BaAl2O4 | COD | 1010039 | P6_322 (182) | ✗ | 14 | 80 | 3 | 3.8461 | 4.116 | 0.000 | (0;000) | ✗ | 16/03/17 |
| H2O | COD | 1011063 | C222_1 (20) | ✗ | 12 | 32 | 3 | 3.802 | 4.116 | 0.000 | (0;000) | ✗ | 15/02/17 |
| HC3F2 | COD | 4116823 | P2_1/c (14) | ✔ | 24 | 108 | 2 | 3.7951 | 4.119 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Na3VH6O7 | ICSD | 62533 | R3 (146) | ✗ | 17 | 88 | 1 | 4.1033 | 4.120 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Cs2NaAsO4 | ICSD | 36533 | P2_1/m (11) | ✔ | 16 | 112 | 1 | 4.104 | 4.122 | 0.000 | (0;000) | ✗ | 30/01/17 |
| SrSeO3 | ICSD | 419386 | Pnma (62) | ✔ | 20 | 136 | 1 | 4.0455 | 4.122 | 0.000 | (0;000) | ✗ | 02/02/17 |
| H4C4BrN | COD | 2003427 | C2/m (12) | ✔ | 20 | 64 | 2 | 4.0401 | 4.124 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ZrP2(HO3)2 | ICSD | 201970 | P-3m1 (164) | ✔ | 11 | 52 | 3 | 4.1243 | 4.124 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Y(HO)3 | COD | 4031388 | P6_3/m (176) | ✔ | 14 | 64 | 3 | 4.1247 | 4.125 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Y3GaO6 | ICSD | 155086 | Cmc2_1 (36) | ✗ | 20 | 164 | 3 | 3.998 | 4.127 | 0.000 | (0;000) | ✗ | 22/03/17 |
| H6C2SeO | COD | 2015142 | P-1 (2) | ✔ | 20 | 52 | 1 | 4.0465 | 4.129 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ge(SeO3)2 | ICSD | 422883 | P2_1/c (14) | ✔ | 18 | 104 | 3 | 4.1298 | 4.130 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CoH3(CN)6 | ICSD | 28502 | P-31m (162) | ✔ | 16 | 74 | 3 | 4.1114 | 4.130 | 0.000 | (0;000) | ✗ | 02/02/17 |
| MgO2 | ICSD | 41732 | Pa3 (205) | ✔ | 12 | 88 | 3 | 4.0101 | 4.130 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2NaYBr6 | ICSD | 65733 | Fm-3m (225) | ✔ | 10 | 80 | 2 | 4.1305 | 4.131 | 0.000 | (0;000) | ✗ | 02/02/17 |
| KRb2BiF6 | ICSD | 9387 | Fm-3m (225) | ✔ | 10 | 84 | 3 | 4.1293 | 4.131 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Li2HIO | ICSD | 74930 | Pnma (62) | ✔ | 20 | 80 | 1 | 4.1333 | 4.133 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BaBr2 | COD | 1527183 | Pnma (62) | ✔ | 12 | 96 | 1 | 4.134 | 4.134 | 0.000 | (0;000) | ✗ | 02/02/17 |
| BrF5 | ICSD | 31690 | Ccm2_1 (36) | ✗ | 12 | 84 | 1 | 4.0507 | 4.134 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Cs3TlF6 | COD | 1529658 | I4/mmm (139) | ✔ | 10 | 82 | 3 | 3.8175 | 4.134 | 0.000 | (0;000) | ✗ | 02/02/17 |
| YSeO3F | ICSD | 251183 | P2_1/m (11) | ✔ | 12 | 84 | 3 | 4.006 | 4.135 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K2Al2O3F2 | ICSD | 421736 | C2/m (12) | ✔ | 18 | 112 | 2 | 4.135 | 4.135 | 0.000 | (0;000) | ✗ | 30/01/17 |