C2Mo3O2
MatHub2d-362-C2Mo3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-56.866 |
| Free energy / atom (eV) |
-8.124 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.965 | 2.965 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.986 | 2.986 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.889 eV |
| Vacuum level |
5.396 eV |
| VBM |
-0.890 eV |
| CBM |
-0.889 eV |
| Work function |
6.285 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.889 eV |
| Vacuum level |
5.396 eV |
| VBM |
-0.890 eV |
| CBM |
-0.889 eV |
| Work function |
6.285 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
292.867 |
107.331 |
-0.000 |
| yy |
107.331 |
292.867 |
-0.000 |
| xy |
-0.000 |
-0.000 |
92.768 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.006 |
| -0.002 |
| 2.055 |
| 2.055 |
| 3.452 |
| 3.452 |
| 4.396 |
| 6.939 |
| 9.226 |
| 9.226 |
| 9.967 |
| 9.967 |
| 15.302 |
| 15.302 |
| 15.596 |
| 15.596 |
| 16.479 |
| 16.593 |
| 18.312 |
| 21.208 |
| Property |
Value |
| from where |
c2db-1415 |
