Mo2S4
MatHub2d-1620-Mo2S4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-36.975 |
| Free energy / atom (eV) |
-6.163 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.724 | 3.183 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.737 | 3.210 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.327 eV |
| Vacuum level |
2.446 eV |
| VBM |
-3.334 eV |
| CBM |
-3.320 eV |
| Work function |
5.773 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.327 eV |
| Vacuum level |
2.446 eV |
| VBM |
-3.334 eV |
| CBM |
-3.320 eV |
| Work function |
5.773 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
51.572 |
62.338 |
0.000 |
| yy |
62.338 |
117.571 |
0.000 |
| xy |
0.000 |
0.000 |
35.607 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1888 |
