C2F2Mo3
MatHub2d-331-C2F2Mo3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-50.804 |
| Free energy / atom (eV) |
-7.258 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.892 | 2.892 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.912 | 2.912 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.434 eV |
| Vacuum level |
6.518 eV |
| VBM |
-0.437 eV |
| CBM |
-0.432 eV |
| Work function |
6.952 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.434 eV |
| Vacuum level |
6.518 eV |
| VBM |
-0.437 eV |
| CBM |
-0.432 eV |
| Work function |
6.952 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
331.564 |
89.920 |
-0.170 |
| yy |
89.920 |
332.189 |
-0.155 |
| xy |
-0.170 |
-0.155 |
120.689 |
| Phonon mode at Γ point (THz) |
| -0.031 |
| -0.028 |
| -0.009 |
| 2.318 |
| 2.319 |
| 2.429 |
| 2.442 |
| 3.088 |
| 3.112 |
| 4.428 |
| 4.511 |
| 4.512 |
| 7.769 |
| 13.092 |
| 13.095 |
| 13.345 |
| 13.489 |
| 14.459 |
| 14.464 |
| 19.093 |
| 20.528 |
| Property |
Value |
| from where |
c2db-1413 |
