Cl2Hf1
MatHub2d-409-Cl2Hf1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-17.789 |
| Free energy / atom (eV) |
-5.930 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.276 | 3.276 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.276 | 3.276 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.710 eV |
| Vacuum level |
2.033 eV |
| VBM |
-1.711 eV |
| CBM |
-1.702 eV |
| Work function |
3.743 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.710 eV |
| Vacuum level |
2.033 eV |
| VBM |
-1.711 eV |
| CBM |
-1.702 eV |
| Work function |
3.743 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
96.934 |
24.708 |
-0.000 |
| yy |
24.708 |
96.934 |
0.000 |
| xy |
-0.000 |
0.000 |
36.113 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 5.189 |
| 5.189 |
| 5.714 |
| 5.714 |
| 7.524 |
| 8.985 |
| Property |
Value |
| from where |
c2db-882 |
