Mo2Se2
MatHub2d-1818-Mo2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-24.337 |
| Free energy / atom (eV) |
-6.084 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.805 | 3.805 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.817 | 3.817 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.045 eV |
| Vacuum level |
2.132 eV |
| VBM |
-2.045 eV |
| CBM |
-2.043 eV |
| Work function |
4.177 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.045 eV |
| Vacuum level |
2.132 eV |
| VBM |
-2.045 eV |
| CBM |
-2.043 eV |
| Work function |
4.177 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
64.154 |
94.366 |
0.000 |
| yy |
94.366 |
64.154 |
0.000 |
| xy |
0.000 |
0.000 |
24.756 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.002 |
| 3.292 |
| 3.292 |
| 5.826 |
| 5.826 |
| 6.711 |
| 6.912 |
| 6.912 |
| 7.527 |
| 8.962 |
| Property |
Value |
| from where |
c2db-773 |
