Cl2Hf2O2
MatHub2d-1328-Cl2Hf2O2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-47.607 |
| Free energy / atom (eV) |
-7.934 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.408 | 4.281 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.383 | 4.263 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.910 eV |
| Vacuum level |
2.210 eV |
| VBM |
-1.913 eV |
| CBM |
-1.907 eV |
| Work function |
4.120 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.910 eV |
| Vacuum level |
2.210 eV |
| VBM |
-1.913 eV |
| CBM |
-1.907 eV |
| Work function |
4.120 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
53.204 |
-22.386 |
0.000 |
| yy |
-22.386 |
188.982 |
0.000 |
| xy |
0.000 |
0.000 |
21.652 |
| Phonon mode at Γ point (THz) |
| -0.014 |
| -0.004 |
| -0.002 |
| 1.566 |
| 2.384 |
| 2.867 |
| 2.977 |
| 3.140 |
| 6.133 |
| 6.238 |
| 9.055 |
| 9.070 |
| 10.307 |
| 10.585 |
| 12.269 |
| 13.118 |
| 13.971 |
| 14.033 |
| Property |
Value |
| from where |
c2db-152 |
