C2H2Hf3O2
MatHub2d-344-C2H2Hf3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-76.545 |
| Free energy / atom (eV) |
-8.505 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.304 | 3.304 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.293 | 3.293 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.362 eV |
| Vacuum level |
4.182 eV |
| VBM |
-0.362 eV |
| CBM |
-0.344 eV |
| Work function |
4.544 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.362 eV |
| Vacuum level |
4.182 eV |
| VBM |
-0.362 eV |
| CBM |
-0.344 eV |
| Work function |
4.544 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
335.978 |
66.223 |
-0.000 |
| yy |
66.223 |
335.978 |
0.000 |
| xy |
-0.000 |
0.000 |
134.878 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.003 |
| -0.003 |
| 2.402 |
| 2.402 |
| 3.679 |
| 4.311 |
| 4.311 |
| 5.855 |
| 7.091 |
| 7.091 |
| 7.101 |
| 7.101 |
| 12.109 |
| 12.523 |
| 15.886 |
| 15.886 |
| 15.892 |
| 15.892 |
| 16.466 |
| 18.107 |
| 18.107 |
| 19.087 |
| 19.428 |
| 19.428 |
| 107.666 |
| 107.767 |
| Property |
Value |
| from where |
c2db-1409 |
