Plotting...
| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▴ gap | ▹ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| SiH3F | ICSD | 60065 | P2_1/c (14) | ✔ | 20 | 56 | 1 | 6.3681 | 6.415 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ScF3 | ICSD | 261089 | Pm-3m (221) | ✔ | 4 | 32 | 3 | 6.3805 | 6.897 | 0.000 | (0;000) | ✗ | 27/01/17 |
| HCN | ICSD | 76418 | I4mm (107) | ✗ | 3 | 10 | 1 | 6.3817 | 6.740 | 0.000 | (0;000) | ✗ | 15/02/17 |
| NaAsF6 | ICSD | 184565 | Fm-3m (225) | ✔ | 8 | 56 | 1 | 6.3822 | 6.382 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Cs2CaF4 | ICSD | 82616 | I4/mmm (139) | ✔ | 7 | 56 | 1 | 6.3925 | 6.507 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaAlBO3F2 | ICSD | 421141 | P-62c (190) | ✗ | 16 | 96 | 2 | 6.3966 | 6.552 | 0.000 | (0;000) | ✗ | 15/02/17 |
| KScF4 | ICSD | 72736 | C2/m (12) | ✔ | 24 | 192 | 1 | 6.402 | 6.402 | 0.000 | (0;000) | ✗ | 04/08/17 |
| CaSO4 | COD | 9003568 | P2_1/c (14) | ✔ | 24 | 160 | 1 | 6.4075 | 6.633 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Rb2GeF6 | ICSD | 68982 | Fm-3m (225) | ✔ | 9 | 64 | 1 | 6.413 | 6.413 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaGeF6 | COD | 1010206 | R-3m (166) | ✔ | 8 | 56 | 1 | 6.4215 | 6.422 | 0.000 | (0;000) | ✗ | 05/01/17 |
| KB(CN)4 | ICSD | 411180 | I4_1/a (88) | ✔ | 20 | 96 | 1 | 6.4334 | 6.461 | 0.000 | (0;000) | ✗ | 02/02/17 |
| NaMgF3 | COD | 9003811 | Pnma (62) | ✔ | 20 | 160 | 3 | 6.4343 | 6.434 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrF2 | ICSD | 168801 | P6_3/mmc (194) | ✔ | 6 | 48 | 2 | 6.438 | 6.666 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K3AlF6 | ICSD | 262078 | Fm-3m (225) | ✔ | 10 | 72 | 3 | 6.4532 | 6.453 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CaB4O7 | COD | 7209486 | Pmn2_1 (31) | ✗ | 24 | 128 | 3 | 6.4573 | 6.760 | 0.000 | (0;000) | ✗ | 04/08/17 |
| CO | ICSD | 26962 | P2_13 (198) | ✗ | 8 | 40 | 1 | 6.4576 | 6.458 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Rb2HfF6 | ICSD | 25599 | P-3m1 (164) | ✔ | 9 | 72 | 1 | 6.4633 | 6.463 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaZrF6 | ICSD | 36122 | Cmme (67) | ✔ | 16 | 112 | 1 | 6.4655 | 6.524 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2NaGaF6 | ICSD | 55003 | R-3m (166) | ✔ | 20 | 164 | 1 | 6.4731 | 6.496 | 0.000 | (0;000) | ✗ | 02/02/17 |
| KH3F4 | COD | 4124451 | R-3c (167) | ✔ | 16 | 80 | 1 | 6.4747 | 6.534 | 0.000 | (0;000) | ✗ | 27/01/17 |
| H2CO | ICSD | 151343 | R3c (161) | ✗ | 24 | 72 | 3 | 6.4755 | 6.532 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Rb2LiGaF6 | ICSD | 50468 | R-3m (166) | ✔ | 20 | 152 | 1 | 6.4902 | 6.490 | 0.000 | (0;000) | ✗ | 02/02/17 |
| LiAlO2 | COD | 9009880 | R-3m (166) | ✔ | 4 | 18 | 2 | 6.4953 | 6.634 | 0.000 | (0;000) | ✗ | 05/01/17 |
| KP(HO2)2 | ICSD | 186817 | C222_1 (20) | ✗ | 16 | 80 | 2 | 6.4968 | 6.643 | 0.000 | (0;000) | ✗ | 15/02/17 |
| LaF3 | ICSD | 167553 | Pmmn (59) | ✔ | 8 | 48 | 3 | 6.5026 | 6.822 | 0.000 | (0;000) | ✗ | 06/10/16 |
| K2AlF5 | COD | 1000479 | P4/mmm (123) | ✔ | 8 | 56 | 1 | 6.503 | 6.546 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Cd(CN)2 | ICSD | 20748 | P-43m (215) | ✗ | 10 | 60 | 3 | 6.5073 | 6.601 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Rb2MgF4 | ICSD | 69681 | I4/mmm (139) | ✔ | 7 | 56 | 2 | 6.5096 | 6.639 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BeO | COD | 1011325 | Fm-3m (225) | ✔ | 2 | 10 | 1 | 6.5102 | 6.607 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Cs2RbYF6 | ICSD | 25366 | Fm-3m (225) | ✔ | 10 | 80 | 1 | 6.5182 | 6.528 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2GeF6 | COD | 1010607 | Fm-3m (225) | ✔ | 9 | 64 | 1 | 6.5304 | 6.536 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CsSrF3 | ICSD | 49578 | Pm-3m (221) | ✔ | 5 | 40 | 1 | 6.5311 | 6.531 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BH6N | ICSD | 181422 | Cmc2_1 (36) | ✗ | 16 | 28 | 1 | 6.5504 | 6.904 | 0.000 | (0;000) | ✗ | 15/02/17 |
| BeCl2 | COD | 1526848 | Ibam (72) | ✔ | 6 | 36 | 1 | 6.5568 | 6.792 | 0.000 | (0;000) | ✗ | 05/01/17 |
| K2NaYF6 | ICSD | 22115 | Fm-3m (225) | ✔ | 10 | 80 | 2 | 6.5571 | 6.557 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiB(CN)4 | COD | 4308584 | P-43m (215) | ✗ | 10 | 42 | 1 | 6.563 | 6.689 | 0.000 | (0;000) | ✗ | 15/02/17 |
| B2O3 | COD | 1510796 | P3_121 (152) | ✗ | 15 | 72 | 3 | 6.5637 | 6.789 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Rb2GeF6 | ICSD | 26633 | P-3m1 (164) | ✔ | 9 | 64 | 1 | 6.5704 | 6.579 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbB(CN)4 | COD | 4308589 | I4_1/a (88) | ✔ | 20 | 96 | 1 | 6.58 | 6.604 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsLiF2 | COD | 4343820 | C2/c (15) | ✔ | 16 | 104 | 3 | 6.5835 | 6.584 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Na3AlF6 | COD | 9006163 | P2_1/c (14) | ✔ | 20 | 144 | 1 | 6.5845 | 6.614 | 0.000 | (0;000) | ✗ | 30/01/17 |
| KRb2ScF6 | ICSD | 81683 | Fm-3m (225) | ✔ | 10 | 80 | 3 | 6.5929 | 6.593 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaF2 | ICSD | 51239 | Pmc2_1 (26) | ✗ | 6 | 48 | 1 | 6.5997 | 6.813 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Li2SO4 | ICSD | 153807 | Cmcm (63) | ✔ | 14 | 72 | 1 | 6.6118 | 6.850 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K2HfF6 | ICSD | 29514 | C2/c (15) | ✔ | 18 | 144 | 1 | 6.6195 | 6.713 | 0.000 | (0;000) | ✗ | 02/02/17 |
| S(OF)2 | ICSD | 62968 | P4_12_12 (92) | ✗ | 20 | 128 | 1 | 6.6222 | 6.639 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs4KLiGa2F12 | ICSD | 78927 | R-3m (166) | ✔ | 20 | 158 | 1 | 6.6244 | 6.626 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NaAlF4 | COD | 1507767 | Cmcm (63) | ✔ | 12 | 80 | 1 | 6.625 | 6.625 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaMgF4 | ICSD | 182596 | Ccm2_1 (36) | ✗ | 12 | 96 | 2 | 6.6299 | 6.798 | 0.000 | (0;000) | ✗ | 06/10/16 |
| HS2N(O2F)2 | ICSD | 165234 | P2_1 (4) | ✗ | 20 | 112 | 1 | 6.6299 | 6.731 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CClF3 | ICSD | 49696 | Ccm2_1 (36) | ✗ | 10 | 64 | 1 | 6.6335 | 6.643 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CO2 | ICSD | 166852 | R-3c (167) | ✔ | 24 | 128 | 1 | 6.6343 | 6.801 | 0.000 | (0;000) | ✗ | 04/08/17 |
| RbCaF3 | COD | 1530112 | Pm-3m (221) | ✔ | 5 | 40 | 1 | 6.635 | 6.752 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K2MgF4 | ICSD | 33519 | I4/mmm (139) | ✔ | 7 | 56 | 2 | 6.6361 | 6.783 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CsHF2 | ICSD | 45858 | I4/mcm (140) | ✔ | 8 | 48 | 1 | 6.638 | 6.638 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Li2ZrF6 | COD | 1528581 | P-31m (162) | ✔ | 9 | 52 | 1 | 6.6389 | 6.759 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaLiF3 | ICSD | 45310 | Pm-3m (221) | ✔ | 5 | 34 | 1 | 6.6401 | 6.640 | 0.000 | (0;000) | ✗ | 05/01/17 |
| NaHF2 | COD | 1010284 | R-3m (166) | ✔ | 4 | 24 | 1 | 6.6482 | 6.928 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2HfF6 | ICSD | 25600 | P-3m1 (164) | ✔ | 9 | 72 | 1 | 6.6489 | 6.683 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K3YF6 | ICSD | 416296 | P2_1/c (14) | ✔ | 20 | 160 | 1 | 6.6499 | 6.735 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Rb2NaYF6 | ICSD | 25369 | Fm-3m (225) | ✔ | 10 | 80 | 2 | 6.6501 | 6.650 | 0.000 | (0;000) | ✗ | 27/01/17 |
| K2GeF6 | COD | 1010101 | P-3m1 (164) | ✔ | 9 | 64 | 1 | 6.653 | 6.680 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CsB(CN)4 | COD | 4308582 | I4_1/a (88) | ✔ | 20 | 96 | 1 | 6.6641 | 6.715 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Rb3NaBe2F8 | COD | 1008068 | P-3m1 (164) | ✔ | 14 | 100 | 1 | 6.6979 | 6.755 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2HfF6 | ICSD | 47243 | P4/mnc (128) | ✔ | 18 | 144 | 1 | 6.7296 | 6.844 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Li4CO4 | ICSD | 245405 | C2 (5) | ✗ | 9 | 40 | 1 | 6.7435 | 6.759 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaSO4 | COD | 9003569 | Pnma (62) | ✔ | 24 | 160 | 1 | 6.7502 | 6.838 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Na5Hf2F13 | COD | 4331657 | C2/m (12) | ✔ | 20 | 160 | 1 | 6.7605 | 6.779 | 0.000 | (0;000) | ✗ | 02/02/17 |
| H2SO4 | COD | 2005680 | C2/c (15) | ✔ | 14 | 64 | 1 | 6.7617 | 7.041 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaF2 | COD | 9009004 | Fm-3m (225) | ✔ | 3 | 24 | 1 | 6.7708 | 6.829 | 0.000 | (0;000) | ✗ | 05/01/17 |
| KRb2ScF6 | ICSD | 81679 | P2_1/c (14) | ✔ | 20 | 160 | 2 | 6.7988 | 6.811 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2LiAl3F12 | COD | 1000165 | R-3m (166) | ✔ | 18 | 114 | 1 | 6.8333 | 6.936 | 0.000 | (0;000) | ✗ | 30/01/17 |
| RbHF2 | ICSD | 45859 | I4/mcm (140) | ✔ | 8 | 48 | 1 | 6.8504 | 6.883 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2NaScF6 | ICSD | 55694 | Fm-3m (225) | ✔ | 10 | 80 | 1 | 6.8514 | 6.862 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2KYF6 | ICSD | 155977 | Fm-3m (225) | ✔ | 10 | 80 | 1 | 6.8517 | 6.852 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CsBeF3 | ICSD | 9870 | Pnma (62) | ✔ | 20 | 136 | 1 | 6.8536 | 6.961 | 0.000 | (0;000) | ✗ | 02/02/17 |
| RbBe2F5 | ICSD | 28541 | P1 (1) | ✗ | 8 | 52 | 2 | 6.8553 | 6.858 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaB(CN)4 | COD | 4308585 | Fd-3m (227) | ✔ | 20 | 96 | 1 | 6.8589 | 6.878 | 0.000 | (0;000) | ✗ | 02/02/17 |
| H3OF | ICSD | 24382 | Pnma (62) | ✔ | 20 | 64 | 1 | 6.8666 | 6.867 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CO2 | COD | 9014868 | P3_221 (154) | ✗ | 9 | 48 | 3 | 6.8671 | 7.441 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SiO2 | COD | 9007154 | P4_2/mnm (136) | ✔ | 6 | 32 | 3 | 6.8678 | 6.868 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Zn(CN)2 | ICSD | 22392 | P-43m (215) | ✗ | 10 | 60 | 3 | 6.8701 | 7.033 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SF6 | COD | 1526434 | C2/m (12) | ✔ | 21 | 144 | 1 | 6.8724 | 6.886 | 0.000 | (0;000) | ✗ | 04/08/17 |
| KCaF3 | ICSD | 181643 | Pnma (62) | ✔ | 20 | 160 | 1 | 6.8806 | 6.902 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SrMgF4 | COD | 7218677 | Cmc2_1 (36) | ✗ | 12 | 96 | 2 | 6.891 | 6.986 | 0.000 | (0;000) | ✗ | 15/02/17 |
| SF6 | ICSD | 63362 | Im-3m (229) | ✔ | 7 | 48 | 1 | 6.9017 | 6.902 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiTaF6 | ICSD | 165205 | R-3 (148) | ✔ | 8 | 58 | 1 | 6.9064 | 6.906 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BeO | ICSD | 163467 | F-43m (216) | ✗ | 2 | 10 | 1 | 6.9092 | 7.605 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BeSO4 | ICSD | 16832 | I-4 (82) | ✗ | 6 | 34 | 3 | 6.9194 | 7.081 | 0.000 | (0;000) | ✗ | 06/10/16 |
| KLiBeF4 | ICSD | 2939 | P6_3 (173) | ✗ | 14 | 88 | 1 | 6.9444 | 7.012 | 0.000 | (0;000) | ✗ | 15/02/17 |
| NaAlH8(NF3)2 | COD | 2210090 | Fm-3m (225) | ✔ | 18 | 72 | 1 | 6.9624 | 6.962 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BeO | COD | 2310674 | P4_2/mnm (136) | ✔ | 8 | 40 | 1 | 6.9696 | 6.970 | 0.000 | (0;000) | ✗ | 05/01/17 |
| PH2F3 | ICSD | 406359 | Cmc2_1 (36) | ✗ | 12 | 56 | 1 | 6.9776 | 6.978 | 0.000 | (0;000) | ✗ | 15/02/17 |
| K2NaScF6 | ICSD | 65730 | Fm-3m (225) | ✔ | 10 | 80 | 1 | 6.9921 | 6.992 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbF | ICSD | 43436 | Pm-3m (221) | ✔ | 2 | 16 | 3 | 7.0174 | 7.017 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CO2 | ICSD | 188890 | I-42d (122) | ✗ | 6 | 32 | 3 | 7.0217 | 7.119 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Na3ScF6 | ICSD | 400723 | P2_1/c (14) | ✔ | 20 | 160 | 1 | 7.041 | 7.074 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CO2 | COD | 2007414 | Pa3 (205) | ✔ | 12 | 64 | 1 | 7.0491 | 7.049 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2NaYF6 | ICSD | 25368 | Fm-3m (225) | ✔ | 10 | 80 | 3 | 7.0911 | 7.091 | 0.000 | (0;000) | ✗ | 27/01/17 |
| KHF2 | COD | 1009029 | I4/mcm (140) | ✔ | 8 | 48 | 1 | 7.1061 | 7.160 | 0.000 | (0;000) | ✗ | 27/01/17 |