Plotting...
| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▴ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H2CI2 | COD | 1504381 | Fmm2 (42) | ✗ | 5 | 20 | 1 | 2.5781 | 2.777 | 0.000 | (0;000) | ✗ | 15/02/17 |
| H2CN4 | COD | 2006099 | P1 (1) | ✗ | 7 | 26 | 1 | 4.8806 | 5.045 | 0.000 | (0;000) | ✗ | 15/02/17 |
| H2CO2 | ICSD | 151248 | Pna2_1 (33) | ✗ | 20 | 72 | 1 | 4.7471 | 4.747 | 0.000 | (0;000) | ✗ | 15/02/17 |
| H4CN2O | COD | 1008785 | P-42_1m (113) | ✗ | 16 | 48 | 1 | 5.1508 | 5.151 | 0.000 | (0;000) | ✗ | 15/02/17 |
| H4CN2O | COD | 1008786 | P-42_1m (113) | ✗ | 16 | 48 | 1 | 5.1355 | 5.136 | 0.000 | (0;000) | ✗ | 15/02/17 |
| H5CNO2 | ICSD | 151222 | Pc (7) | ✗ | 18 | 52 | 1 | 5.1261 | 5.200 | 0.000 | (0;000) | ✗ | 15/02/17 |
| BH6CN3F4 | ICSD | 202434 | R3m (160) | ✗ | 15 | 56 | 1 | 6.1298 | 6.130 | 0.000 | (0;000) | ✗ | 15/02/17 |
| HCN | ICSD | 76418 | I4mm (107) | ✗ | 3 | 10 | 1 | 6.3817 | 6.740 | 0.000 | (0;000) | ✗ | 15/02/17 |
| K3VCO8 | ICSD | 60813 | Cm (8) | ✗ | 13 | 92 | 1 | 2.4487 | 2.516 | 0.000 | (0;000) | ✗ | 15/02/17 |
| HCN | ICSD | 76419 | Imm2 (44) | ✗ | 3 | 10 | 1 | 6.1862 | 6.634 | 0.000 | (0;000) | ✗ | 15/02/17 |
| CsClO4 | COD | 1010572 | F-43m (216) | ✗ | 6 | 40 | 1 | 0.533 | 0.533 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Cu3TeS3Cl | ICSD | 85789 | R3m (160) | ✗ | 8 | 64 | 3 | 0.8482 | 0.848 | 0.000 | (0;000) | ✗ | 15/02/17 |
| CuCl | COD | 9008865 | P6_3mc (186) | ✗ | 4 | 36 | 3 | 0.3692 | 0.369 | 0.000 | (0;000) | ✔ | 15/02/17 |
| NClOF4 | ICSD | 50216 | I4cm (108) | ✗ | 14 | 92 | 1 | 1.8133 | 1.813 | 0.000 | (0;000) | ✗ | 15/02/17 |
| GeH3Cl | ICSD | 62109 | Cmc2_1 (36) | ✗ | 10 | 28 | 1 | 4.9989 | 5.116 | 0.000 | (0;000) | ✗ | 15/02/17 |
| H4NClO2 | COD | 2205376 | P-42_1m (113) | ✗ | 16 | 56 | 1 | 2.8507 | 2.901 | 0.000 | (0;000) | ✗ | 15/02/17 |
| HCl | COD | 9016437 | Cmc2_1 (36) | ✗ | 4 | 16 | 1 | 5.8258 | 5.826 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SrHClO | ICSD | 407719 | P6_3mc (186) | ✗ | 8 | 48 | 1 | 5.0288 | 5.047 | 0.000 | (0;000) | ✗ | 15/02/17 |
| AgCO2 | COD | 2010419 | P2_1/c (14) | ✔ | 16 | 108 | 3 | 2.5594 | 2.628 | 0.000 | (0;000) | ✗ | 27/01/17 |
| KClO4 | COD | 1010568 | F-43m (216) | ✗ | 6 | 40 | 1 | 1.6538 | 1.654 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Li6PClO5 | ICSD | 421479 | F-43m (216) | ✗ | 13 | 60 | 1 | 5.5125 | 5.513 | 0.000 | (0;000) | ✗ | 15/02/17 |
| NaClO4 | COD | 1010573 | F-43m (216) | ✗ | 6 | 40 | 1 | 2.3653 | 2.366 | 0.000 | (0;000) | ✗ | 15/02/17 |
| NClO4 | COD | 9015836 | F-43m (216) | ✗ | 6 | 36 | 1 | 0.0 | 0.003 | 0.207 | (0;000) | ✔ | 15/02/17 |
| NCl | COD | 9016568 | P4mm (99) | ✗ | 2 | 12 | 1 | 0.0 | 0.012 | 0.009 | (0;000) | ✔ | 15/02/17 |
| RbClO4 | COD | 1010571 | F-43m (216) | ✗ | 6 | 40 | 1 | 1.1696 | 1.170 | 0.000 | (0;000) | ✗ | 15/02/17 |
| TlClO4 | COD | 1010570 | F-43m (216) | ✗ | 6 | 44 | 1 | 1.3448 | 1.345 | 0.000 | (0;000) | ✗ | 15/02/17 |
| NaCNO | COD | 1010310 | R3m (160) | ✗ | 4 | 24 | 1 | 4.1504 | 4.294 | 0.000 | (0;000) | ✗ | 15/02/17 |
| CO2 | COD | 9014868 | P3_221 (154) | ✗ | 9 | 48 | 3 | 6.8671 | 7.441 | 0.000 | (0;000) | ✗ | 15/02/17 |
| CO2 | COD | 9015590 | P4_12_12 (92) | ✗ | 12 | 64 | 3 | 5.8337 | 5.985 | 0.000 | (0;000) | ✗ | 15/02/17 |
| LiNbO3 | ICSD | 94492 | R3c (161) | ✗ | 10 | 68 | 3 | 3.5371 | 3.599 | 0.000 | (0;000) | ✗ | 06/10/16 |
| MnFeCoGe | ICSD | 186831 | F-43m (216) | ✗ | 4 | 44 | 3 | 0.0 | 0.007 | 0.290 | (0;000) | ✔ | 15/02/17 |
| CaH2 | ICSD | 157943 | P6_3/mmc (194) | ✔ | 6 | 24 | 1 | 1.1892 | 3.109 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ca(HO)2 | COD | 9000113 | P-3m1 (164) | ✔ | 5 | 24 | 1 | 4.3495 | 4.350 | 0.000 | (0;000) | ✗ | 27/01/17 |
| HfCoSb | ICSD | 108294 | F-43m (216) | ✗ | 3 | 34 | 3 | 0.0 | 0.378 | 0.134 | (0;000) | ✔ | 15/02/17 |
| LiReO3 | ICSD | 35012 | R3c (161) | ✗ | 10 | 72 | 3 | 0.0 | 0.000 | 0.563 | (0;000) | ✔ | 05/12/16 |
| Mn2CoSb | ICSD | 160709 | F-43m (216) | ✗ | 4 | 52 | 3 | 0.0 | 0.010 | 0.281 | (0;000) | ✔ | 15/02/17 |
| NbCoSn | COD | 1524613 | F-43m (216) | ✗ | 3 | 44 | 3 | 0.0 | 0.210 | 0.285 | (0;000) | ✔ | 15/02/17 |
| NbCoSn | COD | 1525308 | F-43m (216) | ✗ | 3 | 44 | 3 | 0.0 | 0.008 | 0.229 | (0;000) | ✔ | 15/02/17 |
| CaH2 | COD | 4103660 | Pnma (62) | ✔ | 12 | 48 | 1 | 3.0674 | 3.755 | 0.000 | (0;000) | ✗ | 27/01/17 |
| TiCoSb | ICSD | 169161 | F-43m (216) | ✗ | 3 | 34 | 3 | 0.9996 | 1.647 | 0.000 | (0;000) | ✗ | 15/02/17 |
| ZrCoSb | ICSD | 108317 | F-43m (216) | ✗ | 3 | 26 | 3 | 0.0 | 0.276 | 0.162 | (0;000) | ✔ | 15/02/17 |
| CoSbS | ICSD | 624862 | P2_13 (198) | ✗ | 12 | 112 | 3 | 0.5093 | 0.743 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Ca(HO)4 | COD | 2101033 | P6/mmm (191) | ✔ | 9 | 38 | 1 | 0.0 | 0.002 | 0.764 | (0;000) | ✗ | 27/01/17 |
| SnS2 | ICSD | 43003 | P6_3mc (186) | ✗ | 6 | 52 | 2 | 1.2053 | 1.498 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Sb2Ru | ICSD | 42608 | Pmnn (58) | ✔ | 6 | 52 | 3 | 0.0682 | 0.627 | 0.000 | (0;000) | ✗ | 06/10/16 |
| LiTaO3 | ICSD | 108874 | R3c (161) | ✗ | 10 | 68 | 3 | 3.7915 | 3.820 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CsLiH4SO5 | ICSD | 200780 | Cm (8) | ✗ | 12 | 52 | 1 | 4.4294 | 4.773 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SiC | ICSD | 24630 | P6_3mc (186) | ✗ | 16 | 64 | 3 | 1.78 | 2.877 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SiC | COD | 9010158 | P6_3mc (186) | ✗ | 12 | 48 | 3 | 2.0119 | 3.126 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SiC | COD | 9011661 | P6_3mc (186) | ✗ | 4 | 16 | 3 | 2.2495 | 3.971 | 0.000 | (0;000) | ✗ | 15/02/17 |
| CsLiMoO4 | ICSD | 20805 | F-43m (216) | ✗ | 7 | 50 | 3 | 4.6644 | 4.829 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Rb2CaH4 | ICSD | 65196 | I4/mmm (139) | ✔ | 7 | 32 | 1 | 3.3079 | 3.308 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiTaO3 | ICSD | 164259 | R3c (161) | ✗ | 10 | 68 | 3 | 3.8017 | 3.828 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaHg2 | ICSD | 619359 | P-3m1 (164) | ✔ | 3 | 34 | 3 | 0.0 | 0.006 | 0.138 | (0;000) | ✗ | 27/01/17 |
| CaHg3 | ICSD | 619356 | P6_3/mmc (194) | ✔ | 8 | 92 | 3 | 0.0 | 0.004 | 0.603 | (0;000) | ✗ | 27/01/17 |
| Te2Ru | ICSD | 106001 | Pmnn (58) | ✔ | 6 | 56 | 3 | 0.2399 | 1.040 | 0.000 | (0;000) | ✗ | 06/10/16 |
| LiTaO3 | ICSD | 84226 | R3c (161) | ✗ | 10 | 68 | 3 | 3.4507 | 3.498 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaHgO2 | ICSD | 80717 | R-3m (166) | ✔ | 4 | 34 | 2 | 2.556 | 2.950 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiTaO3 | ICSD | 84579 | R3c (161) | ✗ | 10 | 68 | 3 | 3.7989 | 3.825 | 0.000 | (0;000) | ✗ | 06/10/16 |
| ZnCu2GeS4 | ICSD | 61693 | I-42m (121) | ✗ | 8 | 62 | 3 | 0.6521 | 0.652 | 0.000 | (0;000) | ✗ | 15/02/17 |
| BP | ICSD | 615155 | P6_3mc (186) | ✗ | 4 | 16 | 1 | 1.5643 | 1.691 | 0.000 | (0;000) | ✗ | 06/10/16 |
| ZnCu2SnS4 | ICSD | 262388 | I-4 (82) | ✗ | 8 | 72 | 3 | 0.2908 | 0.291 | 0.000 | (0;000) | ✔ | 15/02/17 |
| ZnCu2SnS4 | ICSD | 628893 | I-42m (121) | ✗ | 8 | 72 | 3 | 0.1464 | 0.146 | 0.000 | (0;000) | ✔ | 15/02/17 |
| BSb | ICSD | 184571 | F-43m (216) | ✗ | 2 | 8 | 3 | 0.6393 | 2.485 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TiS2 | ICSD | 79803 | C2/m (12) | ✔ | 3 | 24 | 2 | 0.0 | 0.377 | 0.035 | (0;000) | ✔ | 06/10/16 |
| SnS | ICSD | 100672 | Ccmm (63) | ✔ | 4 | 40 | 3 | 0.5955 | 0.596 | 0.000 | (0;000) | ✗ | 06/10/16 |
| YInCu4 | ICSD | 628179 | F-43m (216) | ✗ | 6 | 68 | 3 | 0.0 | 0.502 | 0.123 | (0;000) | ✔ | 15/02/17 |
| MgCu4Sn | COD | 1525035 | F-43m (216) | ✗ | 6 | 68 | 3 | 0.0 | 0.104 | 0.259 | (0;000) | ✔ | 15/02/17 |
| LiTaO3 | ICSD | 9537 | R3c (161) | ✗ | 10 | 68 | 3 | 3.8149 | 3.837 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaIn2 | ICSD | 58906 | P6_3/mmc (194) | ✔ | 6 | 72 | 3 | 0.0 | 0.009 | 0.299 | (0;000) | ✗ | 27/01/17 |
| GaCuSe2 | ICSD | 42097 | I-42d (122) | ✗ | 8 | 72 | 3 | 0.1417 | 0.142 | 0.000 | (0;000) | ✔ | 15/02/17 |
| LiTaO3 | ICSD | 9540 | R3c (161) | ✗ | 10 | 68 | 3 | 3.199 | 3.330 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaIn2O4 | ICSD | 52390 | I4_1/amd (141) | ✔ | 14 | 120 | 3 | 2.1818 | 2.208 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SnS | ICSD | 106028 | Pmcn (62) | ✔ | 8 | 80 | 2 | 0.7294 | 0.811 | 0.000 | (0;000) | ✗ | 06/10/16 |
| KNa2CuO2 | COD | 2101592 | I4mm (107) | ✗ | 6 | 50 | 1 | 1.595 | 1.886 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SrLiP | ICSD | 56443 | P-6m2 (187) | ✗ | 3 | 18 | 1 | 0.3973 | 0.955 | 0.000 | (0;000) | ✔ | 06/10/16 |
| CaIn2Pt | ICSD | 408880 | Cmcm (63) | ✔ | 8 | 92 | 3 | 0.0 | 0.019 | 0.734 | (0;000) | ✗ | 27/01/17 |
| LiZnSb | ICSD | 42064 | P6_3mc (186) | ✗ | 6 | 40 | 3 | 0.131 | 0.153 | 0.000 | (0;000) | ✔ | 06/10/16 |
| CaIr2 | ICSD | 108146 | Fd-3m (227) | ✔ | 6 | 88 | 3 | 0.0 | 0.004 | 0.436 | (0;000) | ✗ | 27/01/17 |
| ZnCl2 | ICSD | 15916 | I-42d (122) | ✗ | 6 | 52 | 3 | 3.8632 | 3.863 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaV(OF)2 | COD | 1000373 | P2_1 (4) | ✗ | 12 | 96 | 1 | 2.0236 | 2.570 | 0.000 | (0;000) | ✗ | 15/02/17 |
| PH2F3 | ICSD | 406359 | Cmc2_1 (36) | ✗ | 12 | 56 | 1 | 6.9776 | 6.978 | 0.000 | (0;000) | ✗ | 15/02/17 |
| VH6(OF)3 | ICSD | 69571 | R3m (160) | ✗ | 13 | 58 | 1 | 0.0 | 0.000 | 0.289 | (0;000) | ✔ | 15/02/17 |
| Na3Mo(OF)3 | ICSD | 97452 | R3 (146) | ✗ | 10 | 80 | 1 | 3.9124 | 4.098 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Sn3PO4F3 | ICSD | 37133 | R3 (146) | ✗ | 11 | 92 | 3 | 3.8127 | 3.853 | 0.000 | (0;000) | ✗ | 15/02/17 |
| RhF3 | COD | 1010417 | P321 (150) | ✗ | 12 | 114 | 2 | 0.0331 | 0.052 | 0.000 | (0;000) | ✔ | 15/02/17 |
| ScF3 | COD | 1010451 | R32 (155) | ✗ | 4 | 32 | 3 | 1.8554 | 1.935 | 0.000 | (0;000) | ✗ | 15/02/17 |
| WS2 | ICSD | 202367 | R3m (160) | ✗ | 3 | 26 | 2 | 0.8802 | 1.635 | 0.000 | (0;000) | ✗ | 06/10/16 |
| LiRe(OF2)2 | COD | 4321982 | P-42_1m (113) | ✗ | 16 | 116 | 1 | 3.3117 | 3.315 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SrMgF4 | COD | 7218677 | Cmc2_1 (36) | ✗ | 12 | 96 | 2 | 6.891 | 6.986 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SnS | ICSD | 156130 | Pmnb (62) | ✔ | 8 | 80 | 3 | 0.531 | 0.656 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaIrO3 | COD | 9010366 | Cmcm (63) | ✔ | 10 | 90 | 2 | 0.0 | 0.000 | 0.401 | (0;000) | ✗ | 27/01/17 |
| LiZnSb | ICSD | 642350 | P6_3mc (186) | ✗ | 6 | 40 | 3 | 0.131 | 0.153 | 0.000 | (0;000) | ✔ | 06/10/16 |
| SnS | ICSD | 52107 | Fm-3m (225) | ✔ | 2 | 20 | 3 | 0.0 | 0.104 | 0.037 | (0;000) | ✗ | 27/01/17 |
| Li2Ca | ICSD | 413207 | Fd-3m (227) | ✔ | 6 | 32 | 1 | 0.0 | 0.001 | 0.744 | (0;000) | ✗ | 27/01/17 |
| Li3CaMnN3 | ICSD | 408324 | R-3 (148) | ✔ | 16 | 98 | 2 | 0.174 | 0.174 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiCaN | ICSD | 107304 | Pnma (62) | ✔ | 12 | 72 | 1 | 1.437 | 1.437 | 0.000 | (0;000) | ✗ | 27/01/17 |
| ZrCl2 | ICSD | 20144 | R3m (160) | ✗ | 3 | 26 | 2 | 0.8387 | 1.424 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrS3 | ICSD | 23638 | Cc2e (41) | ✗ | 8 | 56 | 1 | 1.0789 | 1.079 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NbFeSb | ICSD | 83928 | F-43m (216) | ✗ | 3 | 26 | 3 | 0.5254 | 1.135 | 0.000 | (0;000) | ✗ | 15/02/17 |