As2Br6
MatHub2d-1127-As2Br6
| Property | Value |
|---|---|
| Space group | (11, 'P2_1/m') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.30 |
| Free energy (eV) | -22.852 |
| Free energy / atom (eV) | -2.856 |
| a, b, c (Å): | 4.118 | 10.172 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.441 | 11.850 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
As2Br6
As2Br6
| Property | Value |
|---|---|
| Band gap | 3.23 eV |
| E-fermi | -5.651 eV |
| VBM | -5.945 eV |
| CBM | -2.711 eV |
| Free energy (eV) | -23.057 |
| Free energy / atom (eV) | -2.882 |
As2Br6
| Property | Value |
|---|---|
| Band gap | 3.30 eV |
| E-fermi | -5.774 eV |
| Vacuum level | 1.053 eV |
| VBM | -6.014 eV |
| CBM | -2.716 eV |
| Work function | 6.827 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 1.504 | 0.263 | 0.000 |
| yy | 0.263 | -10.728 | 0.000 |
| xy | 0.000 | 0.000 | 0.179 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6403 |