Plotting...
| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▴ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| BNCl2 | ICSD | 27255 | R3 (146) | ✗ | 12 | 66 | 1 | 2.3231 | 2.367 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BNCl2 | ICSD | 28168 | R3 (146) | ✗ | 12 | 66 | 1 | 2.288 | 2.326 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaNaBi | ICSD | 413810 | P-62m (189) | ✗ | 9 | 72 | 1 | 0.0066 | 0.007 | 0.000 | (1;000) | ✔ | 06/10/16 |
| Na2CN2 | ICSD | 411341 | C2/m (12) | ✔ | 5 | 32 | 1 | 3.074 | 3.258 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2CO3 | ICSD | 81004 | P6_3/mmc (194) | ✔ | 12 | 80 | 1 | 2.6517 | 2.652 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaCoO3 | ICSD | 88670 | C2mm (38) | ✗ | 10 | 74 | 1 | 0.0 | 0.000 | 0.897 | ? | ✗ | 06/10/16 |
| LiHF2 | ICSD | 23883 | R-3m (166) | ✔ | 4 | 18 | 1 | 8.2121 | 8.402 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiF | COD | 9008667 | Fm-3m (225) | ✔ | 2 | 10 | 1 | 9.1231 | 9.123 | 0.000 | (0;000) | ✗ | 27/01/17 |
| KF | COD | 9008652 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 6.1456 | 6.146 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaCN | ICSD | 77172 | Pmmn (59) | ✔ | 6 | 36 | 1 | 5.2505 | 5.437 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaBi2 | ICSD | 659277 | Cmcm (63) | ✔ | 6 | 80 | 1 | 0.0 | 0.032 | 0.360 | (0;110) | ✗ | 05/01/17 |
| Ge | ICSD | 181070 | Fm-3m (225) | ✔ | 1 | 4 | 1 | 0.0 | 0.117 | 0.611 | (0;000) | ✗ | 27/01/17 |
| NaF | COD | 9007458 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 6.2699 | 6.270 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CO2 | COD | 9009242 | Pbcn (60) | ✔ | 12 | 64 | 1 | 0.5282 | 0.795 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaAgTeF | ICSD | 419382 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 1.3753 | 1.375 | 0.000 | (0;000) | ✗ | 05/01/17 |
| KAgF4 | COD | 1509325 | I4/mcm (140) | ✔ | 12 | 96 | 1 | 2.0219 | 2.072 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaAgSeF | ICSD | 183714 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 1.2151 | 1.215 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaAgSF | ICSD | 183713 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 1.4697 | 1.470 | 0.000 | (0;000) | ✗ | 05/01/17 |
| PI2 | ICSD | 36293 | P-1 (2) | ✔ | 6 | 38 | 1 | 1.0952 | 1.146 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Pb | ICSD | 105158 | R-3m (166) | ✔ | 2 | 28 | 1 | 0.0 | 0.792 | 0.047 | (0;000) | ✗ | 02/02/17 |
| Na2CrF4 | ICSD | 67250 | P2_1/c (14) | ✔ | 14 | 120 | 1 | 0.0 | 0.028 | 0.444 | (0;000) | ✗ | 27/01/17 |
| SrCrF4 | ICSD | 26105 | I4/mcm (140) | ✔ | 12 | 104 | 1 | 0.1691 | 0.170 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BrCl | ICSD | 424850 | Cmc2_1 (36) | ✗ | 4 | 28 | 1 | 1.895 | 1.911 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Sr2CrN3 | COD | 7012865 | P-1 (2) | ✔ | 12 | 98 | 1 | 0.7771 | 0.921 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Bi2O3 | ICSD | 168811 | Fd-3m (227) | ✔ | 20 | 112 | 1 | 2.1934 | 2.260 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Cs2LiGaF6 | ICSD | 9004 | P-3m1 (164) | ✔ | 10 | 76 | 1 | 6.3658 | 6.378 | 0.000 | (0;000) | ✗ | 27/01/17 |
| AgBr | ICSD | 31109 | P4/mmm (123) | ✔ | 2 | 18 | 1 | 0.0473 | 0.348 | 0.000 | (0;000) | ✗ | 05/01/17 |
| AgCl | ICSD | 31108 | P4/mmm (123) | ✔ | 2 | 18 | 1 | 0.4513 | 0.682 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CaAg | COD | 1509163 | Cmcm (63) | ✔ | 4 | 42 | 1 | 0.0 | 0.000 | 0.626 | (0;000) | ✗ | 05/01/17 |
| Cs2HfF6 | ICSD | 25600 | P-3m1 (164) | ✔ | 9 | 72 | 1 | 6.6489 | 6.683 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2AgF4 | ICSD | 425149 | P2_1/c (14) | ✔ | 14 | 114 | 1 | 0.0 | 0.000 | 0.723 | (0;000) | ✗ | 05/01/17 |
| NaAgF4 | COD | 1509326 | I4/mcm (140) | ✔ | 12 | 96 | 1 | 1.7918 | 1.861 | 0.000 | (0;000) | ✗ | 05/01/17 |
| SrAgTeF | ICSD | 183711 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 1.141 | 1.141 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaLiP | ICSD | 56444 | P-6m2 (187) | ✗ | 3 | 18 | 1 | 0.6342 | 0.634 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaMnO3 | ICSD | 23873 | Ccmm (63) | ✔ | 10 | 86 | 1 | 0.0 | 0.000 | 0.352 | (0;000) | ✗ | 06/10/16 |
| BaMnO3 | ICSD | 24129 | Ccmm (63) | ✔ | 10 | 86 | 1 | 0.0 | 0.000 | 0.352 | (0;000) | ✗ | 06/10/16 |
| BaMnO3 | ICSD | 89995 | Cmc2_1 (36) | ✗ | 10 | 86 | 1 | 0.0 | 0.000 | 0.358 | ? | ✗ | 06/10/16 |
| BaMnO3 | ICSD | 89996 | Ccm2_1 (36) | ✗ | 10 | 86 | 1 | 0.0 | 0.000 | 0.355 | (1;100) | ✔ | 05/12/16 |
| RbCaF3 | COD | 1530112 | Pm-3m (221) | ✔ | 5 | 40 | 1 | 6.635 | 6.752 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaNiO3 | ICSD | 15761 | Ccm2_1 (36) | ✗ | 10 | 76 | 1 | 1.009 | 1.179 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca3(AlGe)2 | ICSD | 52616 | Immm (71) | ✔ | 7 | 44 | 1 | 0.0 | 0.005 | 0.676 | (0;111) | ✗ | 05/01/17 |
| Ca3(AlSi)2 | COD | 7221267 | Immm (71) | ✔ | 7 | 44 | 1 | 0.0 | 0.003 | 0.678 | (1;111) | ✗ | 05/01/17 |
| Sr3(AlSi)2 | COD | 7221268 | Immm (71) | ✔ | 7 | 44 | 1 | 0.0 | 0.012 | 0.570 | (1;111) | ✗ | 05/01/17 |
| Cs2SiF6 | COD | 1010285 | Fm-3m (225) | ✔ | 9 | 64 | 1 | 6.2138 | 6.244 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2ZrF6 | ICSD | 25598 | P-3m1 (164) | ✔ | 9 | 64 | 1 | 5.9073 | 5.910 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Sr3(AlGe)2 | ICSD | 52617 | Immm (71) | ✔ | 7 | 44 | 1 | 0.0 | 0.011 | 0.612 | (1;111) | ✗ | 05/01/17 |
| LiI | ICSD | 414242 | P6_3mc (186) | ✗ | 4 | 20 | 1 | 4.1367 | 4.137 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaAlF5 | COD | 1000300 | C2/c (15) | ✔ | 14 | 96 | 1 | 7.4033 | 7.403 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CsSrF3 | ICSD | 49578 | Pm-3m (221) | ✔ | 5 | 40 | 1 | 6.5311 | 6.531 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CsNbF6 | ICSD | 412444 | R-3 (148) | ✔ | 8 | 64 | 1 | 5.9823 | 6.038 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BrF3 | ICSD | 31689 | Ccm2_1 (36) | ✗ | 8 | 56 | 1 | 2.3987 | 2.540 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CsF | COD | 9008621 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 5.4775 | 5.478 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaAlF4 | COD | 1507767 | Cmcm (63) | ✔ | 12 | 80 | 1 | 6.625 | 6.625 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CsK2Sb | ICSD | 53237 | Fm-3m (225) | ✔ | 4 | 32 | 1 | 0.9783 | 0.978 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CO2 | ICSD | 188893 | Cmce (64) | ✔ | 6 | 32 | 1 | 0.8836 | 1.332 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K2NaAlF6 | COD | 9009341 | Fm-3m (225) | ✔ | 10 | 72 | 1 | 7.1867 | 7.187 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BrF5 | ICSD | 31690 | Ccm2_1 (36) | ✗ | 12 | 84 | 1 | 4.0507 | 4.134 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CsSbO2 | COD | 2007633 | C2/c (15) | ✔ | 8 | 52 | 1 | 2.476 | 2.493 | 0.000 | (0;000) | ✗ | 27/01/17 |
| PI3 | ICSD | 311 | P2_1 (4) | ✗ | 8 | 52 | 1 | 1.8955 | 1.899 | 0.000 | (0;000) | ✗ | 06/10/16 |
| K2LiAlF6 | ICSD | 408553 | Fm-3m (225) | ✔ | 10 | 66 | 1 | 7.8621 | 7.862 | 0.000 | (0;000) | ✗ | 05/01/17 |
| NaAlH8(NF3)2 | COD | 2210090 | Fm-3m (225) | ✔ | 18 | 72 | 1 | 6.9624 | 6.962 | 0.000 | (0;000) | ✗ | 05/01/17 |
| K2AlF5 | COD | 1000479 | P4/mmm (123) | ✔ | 8 | 56 | 1 | 6.503 | 6.546 | 0.000 | (0;000) | ✗ | 05/01/17 |
| TiI3 | ICSD | 422870 | Cm2m (38) | ✗ | 8 | 66 | 1 | 0.0 | 0.009 | 0.345 | (0;000) | ✔ | 06/10/16 |
| Na3AlF6 | COD | 9012285 | Fm-3m (225) | ✔ | 10 | 72 | 1 | 5.8614 | 5.861 | 0.000 | (0;000) | ✗ | 05/01/17 |
| IBr | ICSD | 22120 | Cmc2_1 (36) | ✗ | 4 | 28 | 1 | 1.2772 | 1.287 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Rb2NaAlF6 | ICSD | 290318 | Fm-3m (225) | ✔ | 10 | 72 | 1 | 7.1159 | 7.116 | 0.000 | (0;000) | ✗ | 05/01/17 |
| ZrI3 | ICSD | 74648 | Cm2m (38) | ✗ | 8 | 66 | 1 | 0.0 | 0.085 | 0.322 | (0;000) | ✔ | 06/10/16 |
| Li5AlO4 | COD | 1528092 | Pmmn (59) | ✔ | 20 | 84 | 1 | 4.9075 | 4.995 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CaGe2 | ICSD | 619304 | R-3m (166) | ✔ | 6 | 36 | 1 | 0.0 | 0.027 | 0.180 | (1;000) | ✗ | 27/01/17 |
| SrCuSF | ICSD | 157433 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 1.4773 | 1.477 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaZn2(PO)2 | ICSD | 29256 | P-3m1 (164) | ✔ | 7 | 56 | 1 | 0.0 | 0.019 | 0.172 | (0;001) | ✗ | 27/01/17 |
| BaVS3 | ICSD | 154182 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.545 | (0;011) | ✔ | 05/12/16 |
| BaVS3 | ICSD | 154183 | Cm (8) | ✗ | 10 | 82 | 1 | 0.0 | 0.004 | 0.574 | ? | ✗ | 06/10/16 |
| BaVS3 | ICSD | 154184 | Cm (8) | ✗ | 10 | 82 | 1 | 0.0 | 0.002 | 0.581 | ? | ✗ | 06/10/16 |
| BaVS3 | ICSD | 52692 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.497 | ? | ✗ | 06/10/16 |
| NaAlSi | COD | 7221265 | P4/nmm (129) | ✔ | 6 | 32 | 1 | 0.0 | 0.002 | 0.188 | (0;000) | ✗ | 05/01/17 |
| BaVS3 | ICSD | 616099 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.542 | ? | ✗ | 06/10/16 |
| BaVS3 | ICSD | 63229 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.538 | ? | ✗ | 06/10/16 |
| BaVS3 | ICSD | 63230 | C222_1 (20) | ✗ | 10 | 82 | 1 | 0.0 | 0.001 | 0.388 | ? | ✗ | 06/10/16 |
| LiBeSb | ICSD | 100114 | P6_3mc (186) | ✗ | 6 | 24 | 1 | 0.477 | 0.920 | 0.000 | (0;000) | ✔ | 06/10/16 |
| LiBeSb | ICSD | 616318 | P6_3mc (186) | ✗ | 6 | 24 | 1 | 0.4792 | 0.920 | 0.000 | (0;000) | ✔ | 06/10/16 |
| Sr5Bi3 | ICSD | 41838 | P6_3/mcm (193) | ✔ | 16 | 130 | 1 | 0.0 | 0.000 | 0.580 | (1;000) | ✗ | 06/10/16 |
| RbHF2 | ICSD | 45859 | I4/mcm (140) | ✔ | 8 | 48 | 1 | 6.8504 | 6.883 | 0.000 | (0;000) | ✗ | 27/01/17 |
| P2O7F2 | COD | 2300034 | P-1 (2) | ✔ | 11 | 66 | 1 | 0.0 | 0.005 | 0.667 | (1;000) | ✗ | 27/01/17 |
| SrF2 | COD | 9016413 | Fm-3m (225) | ✔ | 3 | 24 | 1 | 7.1886 | 7.257 | 0.000 | (0;000) | ✗ | 27/01/17 |
| POF3 | ICSD | 250498 | P-3m1 (164) | ✔ | 10 | 64 | 1 | 6.2121 | 6.319 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CsClO2 | ICSD | 162803 | Cmcm (63) | ✔ | 8 | 56 | 1 | 2.3848 | 2.676 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K2PdF4 | ICSD | 33888 | C2/m (12) | ✔ | 7 | 64 | 1 | 2.0078 | 2.089 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SrZnF4 | COD | 1529059 | I4_1/a (88) | ✔ | 12 | 100 | 1 | 5.1177 | 5.118 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Rb2MnF5 | ICSD | 82218 | P4/mmm (123) | ✔ | 8 | 68 | 1 | 0.0 | 0.052 | 0.707 | (0;000) | ✗ | 27/01/17 |
| Bi8Te9 | ICSD | 106330 | R-3m (166) | ✔ | 17 | 94 | 1 | 0.0 | 0.033 | 0.669 | (0;111) | ✗ | 06/10/16 |
| Ca(BeAs)2 | ICSD | 609867 | P-3m1 (164) | ✔ | 5 | 28 | 1 | 0.6261 | 1.262 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca2As2O7 | ICSD | 32602 | C2/m (12) | ✔ | 11 | 72 | 1 | 4.0716 | 4.136 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca4As2O | ICSD | 68203 | I4/mmm (139) | ✔ | 7 | 56 | 1 | 1.1166 | 1.325 | 0.000 | (0;000) | ✗ | 05/01/17 |
| PdBr2 | ICSD | 27443 | C2/c (15) | ✔ | 6 | 64 | 1 | 0.509 | 0.945 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Rb2GeF6 | ICSD | 68982 | Fm-3m (225) | ✔ | 9 | 64 | 1 | 6.413 | 6.413 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SnH8(NF3)2 | ICSD | 409509 | P-3m1 (164) | ✔ | 17 | 74 | 1 | 4.8135 | 4.814 | 0.000 | (0;000) | ✗ | 27/01/17 |
| TiH8(NF3)2 | ICSD | 24834 | P-3m1 (164) | ✔ | 17 | 72 | 1 | 5.2286 | 5.235 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaBr2 | ICSD | 14220 | Pmnn (58) | ✔ | 6 | 48 | 1 | 4.4866 | 4.487 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaHF2 | COD | 1010284 | R-3m (166) | ✔ | 4 | 24 | 1 | 6.6482 | 6.928 | 0.000 | (0;000) | ✗ | 27/01/17 |