C1F2V2
MatHub2d-281-C1F2V2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.607 |
| Free energy / atom (eV) |
-6.721 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.986 | 2.986 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.067 | 3.067 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.546 eV |
| Vacuum level |
2.826 eV |
| VBM |
-2.547 eV |
| CBM |
-2.544 eV |
| Work function |
5.372 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.546 eV |
| Vacuum level |
2.826 eV |
| VBM |
-2.547 eV |
| CBM |
-2.544 eV |
| Work function |
5.372 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
150.117 |
64.380 |
-0.000 |
| yy |
64.380 |
150.117 |
0.000 |
| xy |
-0.000 |
0.000 |
42.869 |
| Phonon mode at Γ point (THz) |
| -0.018 |
| -0.018 |
| -0.011 |
| 5.571 |
| 5.571 |
| 6.442 |
| 6.442 |
| 7.138 |
| 7.138 |
| 7.923 |
| 12.893 |
| 14.599 |
| 17.000 |
| 19.897 |
| 19.897 |
| Property |
Value |
| from where |
c2db-1394 |
