Br2Mg1
MatHub2d-162-Br2Mg1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.75 |
| Free energy (eV) | -8.805 |
| Free energy / atom (eV) | -2.935 |
| a, b, c (Å): | 3.773 | 3.773 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.773 | 3.773 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br2Mg1
Br2Mg1
| Property | Value |
|---|---|
| Band gap | 3.56 eV |
| E-fermi | -5.051 eV |
| VBM | -5.325 eV |
| CBM | -1.762 eV |
| Free energy (eV) | -8.858 |
| Free energy / atom (eV) | -2.953 |
Br2Mg1
| Property | Value |
|---|---|
| Band gap | 3.75 eV |
| E-fermi | -5.267 eV |
| Vacuum level | 1.600 eV |
| VBM | -5.493 eV |
| CBM | -1.747 eV |
| Work function | 6.867 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 44.657 | 13.310 | -0.000 |
| yy | 13.310 | 44.657 | -0.000 |
| xy | -0.000 | -0.000 | 15.674 |
| Phonon mode at Γ point (THz) |
|---|
| -0.755 |
| -0.755 |
| -0.003 |
| -0.003 |
| -0.002 |
| 4.829 |
| 4.829 |
| 5.009 |
| 9.798 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1015 |