Br6Hf2
MatHub2d-221-Br6Hf2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-39.573 |
| Free energy / atom (eV) |
-4.947 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.521 | 6.521 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.504 | 6.504 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.282 eV |
| Vacuum level |
1.692 eV |
| VBM |
-2.282 eV |
| CBM |
-2.280 eV |
| Work function |
3.974 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.282 eV |
| Vacuum level |
1.692 eV |
| VBM |
-2.282 eV |
| CBM |
-2.280 eV |
| Work function |
3.974 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.607 |
7.439 |
-0.000 |
| yy |
7.439 |
25.607 |
0.000 |
| xy |
-0.000 |
0.000 |
9.084 |
| Phonon mode at Γ point (THz) |
| -2.384 |
| -2.384 |
| -0.002 |
| -0.002 |
| 0.002 |
| 1.685 |
| 1.685 |
| 2.118 |
| 2.229 |
| 2.229 |
| 2.402 |
| 2.449 |
| 3.922 |
| 3.922 |
| 4.438 |
| 4.438 |
| 4.709 |
| 4.865 |
| 4.865 |
| 4.906 |
| 5.156 |
| 5.234 |
| 5.234 |
| 6.329 |
| Property |
Value |
| from where |
c2db-1136 |
