Br6Pd2
MatHub2d-238-Br6Pd2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.677 |
| Free energy / atom (eV) |
-2.085 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.016 | 7.016 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.023 | 7.023 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.986 eV |
| Vacuum level |
1.436 eV |
| VBM |
-4.987 eV |
| CBM |
-4.985 eV |
| Work function |
6.423 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.986 eV |
| Vacuum level |
1.436 eV |
| VBM |
-4.987 eV |
| CBM |
-4.985 eV |
| Work function |
6.423 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
9.387 |
19.700 |
0.000 |
| yy |
19.700 |
9.387 |
-0.000 |
| xy |
0.000 |
-0.000 |
-5.156 |
| Phonon mode at Γ point (THz) |
| -2.303 |
| -1.754 |
| -1.754 |
| -0.003 |
| -0.000 |
| 0.002 |
| 0.132 |
| 0.877 |
| 0.877 |
| 1.219 |
| 1.219 |
| 1.509 |
| 2.501 |
| 2.501 |
| 2.607 |
| 2.607 |
| 2.891 |
| 2.891 |
| 3.953 |
| 3.953 |
| 4.266 |
| 4.352 |
| 4.487 |
| 5.522 |
| Property |
Value |
| from where |
c2db-1293 |
