C2Hf3
MatHub2d-357-C2Hf3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-49.949 |
| Free energy / atom (eV) |
-9.990 |
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): | 3.291 | 3.291 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.606 eV |
| Vacuum level |
2.704 eV |
| VBM |
-0.607 eV |
| CBM |
-0.605 eV |
| Work function |
3.309 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.606 eV |
| Vacuum level |
2.704 eV |
| VBM |
-0.607 eV |
| CBM |
-0.605 eV |
| Work function |
3.309 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
259.524 |
49.850 |
0.000 |
| yy |
49.850 |
259.524 |
0.000 |
| xy |
0.000 |
0.000 |
104.837 |
| Phonon mode at Γ point (THz) |
| 0.001 |
| 0.002 |
| 0.002 |
| 2.475 |
| 2.475 |
| 3.702 |
| 4.297 |
| 4.297 |
| 5.780 |
| 13.106 |
| 16.736 |
| 16.736 |
| 17.274 |
| 18.083 |
| 18.083 |
| Property |
Value |
| from where |
c2db-1410 |
