C1Mo2
MatHub2d-302-C1Mo2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-22.931 |
| Free energy / atom (eV) |
-7.644 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.009 | 3.009 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.019 | 3.019 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.998 eV |
| Vacuum level |
3.090 eV |
| VBM |
-1.998 eV |
| CBM |
-1.996 eV |
| Work function |
5.088 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.998 eV |
| Vacuum level |
3.090 eV |
| VBM |
-1.998 eV |
| CBM |
-1.996 eV |
| Work function |
5.088 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
134.782 |
-12.665 |
-0.000 |
| yy |
-12.665 |
134.782 |
-0.000 |
| xy |
-0.000 |
-0.000 |
73.724 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 4.692 |
| 4.692 |
| 6.785 |
| 18.087 |
| 18.087 |
| 18.631 |
| Property |
Value |
| from where |
c2db-1375 |
