Al2Br6
MatHub2d-31-Al2Br6
| Property | Value |
|---|---|
| Space group | (189, 'P-62m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.58 |
| Free energy (eV) | -24.549 |
| Free energy / atom (eV) | -3.069 |
| a, b, c (Å): | 6.752 | 6.752 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.747 | 6.747 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Al2Br6
Al2Br6
| Property | Value |
|---|---|
| Band gap | 2.58 eV |
| E-fermi | -5.078 eV |
| Vacuum level | 1.432 eV |
| VBM | -5.348 eV |
| CBM | -2.763 eV |
| Work function | 6.510 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 20.805 | -6.933 | 0.000 |
| yy | -6.933 | 20.805 | 0.000 |
| xy | 0.000 | 0.000 | 13.869 |
| Phonon mode at Γ point (THz) |
|---|
| -1.513 |
| -1.513 |
| -1.352 |
| -0.002 |
| -0.002 |
| 0.002 |
| 1.449 |
| 2.249 |
| 2.249 |
| 3.487 |
| 3.487 |
| 3.594 |
| 3.822 |
| 3.822 |
| 5.043 |
| 5.043 |
| 5.434 |
| 5.434 |
| 5.445 |
| 5.631 |
| 6.018 |
| 8.671 |
| 8.671 |
| 11.822 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1218 |