Mo2S6
MatHub2d-1621-Mo2S6
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-43.814 |
| Free energy / atom (eV) |
-5.477 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.212 | 4.877 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.480 | 4.867 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.767 eV |
| Vacuum level |
3.700 eV |
| VBM |
-1.767 eV |
| CBM |
-1.766 eV |
| Work function |
5.467 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.767 eV |
| Vacuum level |
3.700 eV |
| VBM |
-1.767 eV |
| CBM |
-1.766 eV |
| Work function |
5.467 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-2.229 |
37.202 |
0.000 |
| yy |
37.202 |
131.240 |
-0.000 |
| xy |
0.000 |
-0.000 |
38.441 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1754 |
