Mo2Se4
MatHub2d-1622-Mo2Se4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.710 |
| Free energy / atom (eV) |
-5.618 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.963 | 3.285 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.983 | 3.313 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.825 eV |
| Vacuum level |
2.300 eV |
| VBM |
-2.825 eV |
| CBM |
-2.818 eV |
| Work function |
5.125 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.825 eV |
| Vacuum level |
2.300 eV |
| VBM |
-2.825 eV |
| CBM |
-2.818 eV |
| Work function |
5.125 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
70.816 |
11.634 |
0.000 |
| yy |
11.634 |
67.845 |
0.000 |
| xy |
0.000 |
0.000 |
22.902 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1889 |
