C2F2Hf3
MatHub2d-329-C2F2Hf3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-65.046 |
| Free energy / atom (eV) |
-9.292 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.298 | 3.298 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.294 | 3.294 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.185 eV |
| Vacuum level |
3.035 eV |
| VBM |
0.185 eV |
| CBM |
0.188 eV |
| Work function |
2.850 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.185 eV |
| Vacuum level |
3.035 eV |
| VBM |
0.185 eV |
| CBM |
0.188 eV |
| Work function |
2.850 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
317.282 |
65.578 |
-0.000 |
| yy |
65.578 |
317.282 |
0.000 |
| xy |
-0.000 |
0.000 |
125.852 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.005 |
| 2.392 |
| 2.392 |
| 3.628 |
| 4.216 |
| 4.216 |
| 5.767 |
| 5.767 |
| 5.812 |
| 5.812 |
| 5.835 |
| 11.335 |
| 11.566 |
| 16.532 |
| 18.346 |
| 18.346 |
| 18.987 |
| 19.404 |
| 19.404 |
| Property |
Value |
| from where |
c2db-1452 |
