C2F2V3
MatHub2d-336-C2F2V3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-49.887 |
| Free energy / atom (eV) |
-7.127 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.979 | 2.979 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.057 | 3.057 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.434 eV |
| Vacuum level |
4.303 eV |
| VBM |
-1.434 eV |
| CBM |
-1.433 eV |
| Work function |
5.736 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.434 eV |
| Vacuum level |
4.303 eV |
| VBM |
-1.434 eV |
| CBM |
-1.433 eV |
| Work function |
5.736 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
215.737 |
37.773 |
0.000 |
| yy |
37.773 |
215.737 |
0.000 |
| xy |
0.000 |
0.000 |
88.982 |
| Phonon mode at Γ point (THz) |
| -0.016 |
| -0.016 |
| -0.014 |
| 3.106 |
| 3.106 |
| 4.744 |
| 5.330 |
| 5.330 |
| 5.619 |
| 5.619 |
| 5.804 |
| 5.804 |
| 7.657 |
| 12.668 |
| 12.996 |
| 13.399 |
| 16.180 |
| 16.560 |
| 16.560 |
| 17.059 |
| 17.059 |
| Property |
Value |
| from where |
c2db-1435 |
