C1F2Hf2
MatHub2d-273-C1F2Hf2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-43.748 |
| Free energy / atom (eV) |
-8.750 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.268 | 3.268 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.263 | 3.263 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.230 eV |
| Vacuum level |
2.187 eV |
| VBM |
-1.232 eV |
| CBM |
-1.228 eV |
| Work function |
3.418 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.230 eV |
| Vacuum level |
2.187 eV |
| VBM |
-1.232 eV |
| CBM |
-1.228 eV |
| Work function |
3.418 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
182.128 |
58.391 |
0.000 |
| yy |
58.391 |
182.128 |
-0.000 |
| xy |
0.000 |
-0.000 |
61.868 |
| Phonon mode at Γ point (THz) |
| -0.020 |
| -0.020 |
| -0.005 |
| 3.888 |
| 3.888 |
| 5.553 |
| 6.114 |
| 6.114 |
| 6.412 |
| 6.412 |
| 11.481 |
| 11.740 |
| 18.090 |
| 20.152 |
| 20.152 |
| Property |
Value |
| from where |
c2db-1362 |
