Nb2S6
MatHub2d-1630-Nb2S6
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-47.663 |
| Free energy / atom (eV) |
-5.958 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.350 | 4.944 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.374 | 4.929 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.561 eV |
| Vacuum level |
3.860 eV |
| VBM |
-1.562 eV |
| CBM |
-1.561 eV |
| Work function |
5.422 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.561 eV |
| Vacuum level |
3.860 eV |
| VBM |
-1.562 eV |
| CBM |
-1.561 eV |
| Work function |
5.422 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
37.534 |
6.994 |
0.000 |
| yy |
6.994 |
57.377 |
0.000 |
| xy |
0.000 |
0.000 |
12.359 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1758 |
