Ba1Br2
MatHub2d-96-Ba1Br2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.20 |
| Free energy (eV) | -11.340 |
| Free energy / atom (eV) | -3.780 |
| a, b, c (Å): | 4.692 | 4.692 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.692 | 4.692 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Ba1Br2
Ba1Br2
| Property | Value |
|---|---|
| Band gap | 4.15 eV |
| E-fermi | -5.690 eV |
| VBM | -5.955 eV |
| CBM | -1.807 eV |
| Free energy (eV) | -11.589 |
| Free energy / atom (eV) | -3.863 |
Ba1Br2
| Property | Value |
|---|---|
| Band gap | 4.20 eV |
| E-fermi | -5.739 eV |
| Vacuum level | 1.386 eV |
| VBM | -6.001 eV |
| CBM | -1.799 eV |
| Work function | 7.125 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 17.542 | 9.153 | -0.000 |
| yy | 9.153 | 17.542 | -0.000 |
| xy | -0.000 | -0.000 | 4.194 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.002 |
| -0.002 |
| 1.741 |
| 1.741 |
| 3.013 |
| 3.013 |
| 3.618 |
| 4.284 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-975 |