Re2S6
MatHub2d-1671-Re2S6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-44.611 |
| Free energy / atom (eV) |
-5.576 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.078 | 2.999 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.071 | 3.010 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.260 eV |
| Vacuum level |
2.554 eV |
| VBM |
-3.262 eV |
| CBM |
-3.258 eV |
| Work function |
5.814 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.260 eV |
| Vacuum level |
2.554 eV |
| VBM |
-3.262 eV |
| CBM |
-3.258 eV |
| Work function |
5.814 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
3.175 |
0.975 |
0.000 |
| yy |
0.975 |
153.642 |
0.000 |
| xy |
0.000 |
0.000 |
-0.398 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.004 |
| -0.003 |
| 0.351 |
| 2.136 |
| 2.324 |
| 3.586 |
| 3.970 |
| 5.254 |
| 6.031 |
| 6.230 |
| 6.720 |
| 6.859 |
| 7.275 |
| 7.482 |
| 8.409 |
| 8.525 |
| 8.759 |
| 8.998 |
| 9.742 |
| 11.140 |
| 11.297 |
| 12.136 |
| 12.214 |
| Property |
Value |
| from where |
c2db-1780 |
