C1F2Mo2
MatHub2d-275-C1F2Mo2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.560 |
| Free energy / atom (eV) |
-6.712 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.872 | 2.872 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.883 | 2.883 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.964 eV |
| Vacuum level |
3.752 eV |
| VBM |
-1.964 eV |
| CBM |
-1.962 eV |
| Work function |
5.715 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.964 eV |
| Vacuum level |
3.752 eV |
| VBM |
-1.964 eV |
| CBM |
-1.962 eV |
| Work function |
5.715 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
135.523 |
88.976 |
-0.000 |
| yy |
88.976 |
135.523 |
0.000 |
| xy |
-0.000 |
0.000 |
23.274 |
| Phonon mode at Γ point (THz) |
| -3.041 |
| -3.041 |
| -0.007 |
| 0.027 |
| 0.027 |
| 2.653 |
| 2.653 |
| 4.062 |
| 4.062 |
| 5.590 |
| 13.427 |
| 13.537 |
| 14.110 |
| 14.110 |
| 19.146 |
| Property |
Value |
| from where |
c2db-1372 |
