C1H2Hf2O2
MatHub2d-285-C1H2Hf2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-55.721 |
| Free energy / atom (eV) |
-7.960 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.288 | 3.288 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.279 | 3.279 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.437 eV |
| Vacuum level |
4.794 eV |
| VBM |
-1.439 eV |
| CBM |
-1.434 eV |
| Work function |
6.230 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.437 eV |
| Vacuum level |
4.794 eV |
| VBM |
-1.439 eV |
| CBM |
-1.434 eV |
| Work function |
6.230 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
195.756 |
37.691 |
0.000 |
| yy |
37.691 |
195.756 |
0.000 |
| xy |
0.000 |
0.000 |
79.033 |
| Phonon mode at Γ point (THz) |
| -0.012 |
| -0.012 |
| -0.002 |
| 3.842 |
| 3.842 |
| 5.438 |
| 7.300 |
| 7.300 |
| 7.415 |
| 7.415 |
| 12.269 |
| 12.437 |
| 16.054 |
| 16.054 |
| 16.084 |
| 16.084 |
| 17.836 |
| 19.739 |
| 19.739 |
| 106.508 |
| 106.601 |
| Property |
Value |
| from where |
c2db-1363 |
