Al1Br2
MatHub2d-22-Al1Br2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.720 |
| Free energy / atom (eV) |
-2.907 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.979 | 3.979 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.002 | 4.002 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.685 eV |
| Vacuum level |
1.747 eV |
| VBM |
-2.686 eV |
| CBM |
-2.685 eV |
| Work function |
4.433 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.685 eV |
| Vacuum level |
1.747 eV |
| VBM |
-2.686 eV |
| CBM |
-2.685 eV |
| Work function |
4.433 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
13.884 |
10.834 |
0.000 |
| yy |
10.834 |
13.884 |
-0.000 |
| xy |
0.000 |
-0.000 |
1.525 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.006 |
| -0.002 |
| 2.275 |
| 2.275 |
| 2.596 |
| 2.596 |
| 3.388 |
| 8.112 |
| Property |
Value |
| from where |
c2db-842 |
