C1Hf2
MatHub2d-297-C1Hf2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.030 |
| Free energy / atom (eV) |
-9.677 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.220 | 3.220 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.217 | 3.217 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.298 eV |
| Vacuum level |
1.251 eV |
| VBM |
-2.304 eV |
| CBM |
-2.298 eV |
| Work function |
3.550 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.298 eV |
| Vacuum level |
1.251 eV |
| VBM |
-2.304 eV |
| CBM |
-2.298 eV |
| Work function |
3.550 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
165.068 |
44.693 |
0.000 |
| yy |
44.693 |
165.068 |
0.000 |
| xy |
0.000 |
0.000 |
60.188 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 3.611 |
| 3.611 |
| 5.269 |
| 14.868 |
| 17.844 |
| 17.844 |
| Property |
Value |
| from where |
c2db-1365 |
