C1Mo2O2
MatHub2d-303-C1Mo2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-39.865 |
| Free energy / atom (eV) |
-7.973 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.093 | 3.093 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.109 | 3.109 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.997 eV |
| Vacuum level |
3.471 eV |
| VBM |
-3.000 eV |
| CBM |
-2.996 eV |
| Work function |
6.468 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.997 eV |
| Vacuum level |
3.471 eV |
| VBM |
-3.000 eV |
| CBM |
-2.996 eV |
| Work function |
6.468 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
203.107 |
159.808 |
0.000 |
| yy |
159.808 |
203.107 |
-0.000 |
| xy |
0.000 |
-0.000 |
21.649 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.006 |
| -0.006 |
| 4.295 |
| 4.295 |
| 7.621 |
| 8.819 |
| 8.819 |
| 9.781 |
| 9.781 |
| 15.138 |
| 15.583 |
| 18.326 |
| 21.367 |
| 21.367 |
| Property |
Value |
| from where |
c2db-1374 |
