Br6Pd2
MatHub2d-237-Br6Pd2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.352 |
| Free energy / atom (eV) |
-2.294 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.659 | 6.659 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.590 | 6.590 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.602 eV |
| Vacuum level |
1.663 eV |
| VBM |
-4.603 eV |
| CBM |
-4.602 eV |
| Work function |
6.265 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.602 eV |
| Vacuum level |
1.663 eV |
| VBM |
-4.603 eV |
| CBM |
-4.602 eV |
| Work function |
6.265 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
16.278 |
9.828 |
-0.000 |
| yy |
9.828 |
16.278 |
0.000 |
| xy |
-0.000 |
0.000 |
3.225 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.002 |
| -0.001 |
| 0.951 |
| 0.951 |
| 1.576 |
| 1.587 |
| 1.587 |
| 1.945 |
| 1.945 |
| 2.178 |
| 2.447 |
| 2.892 |
| 2.892 |
| 2.920 |
| 2.920 |
| 3.515 |
| 4.861 |
| 5.583 |
| 5.959 |
| 5.959 |
| 5.963 |
| 6.065 |
| 6.065 |
| Property |
Value |
| from where |
c2db-1169 |
