Mo2S2
MatHub2d-1817-Mo2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.941 |
| Free energy / atom (eV) |
-6.485 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.752 | 3.752 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.762 | 3.762 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.552 eV |
| Vacuum level |
2.176 eV |
| VBM |
-2.554 eV |
| CBM |
-2.550 eV |
| Work function |
4.728 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.552 eV |
| Vacuum level |
2.176 eV |
| VBM |
-2.554 eV |
| CBM |
-2.550 eV |
| Work function |
4.728 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
63.863 |
112.770 |
0.000 |
| yy |
112.770 |
63.863 |
0.000 |
| xy |
0.000 |
0.000 |
39.474 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 5.412 |
| 5.412 |
| 7.259 |
| 7.824 |
| 7.824 |
| 8.143 |
| 8.143 |
| 10.728 |
| 12.135 |
| Property |
Value |
| from where |
c2db-772 |
