Br2Ca1
MatHub2d-135-Br2Ca1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.21 |
| Free energy (eV) | -11.020 |
| Free energy / atom (eV) | -3.673 |
| a, b, c (Å): | 4.119 | 4.119 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.114 | 4.114 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br2Ca1
Br2Ca1
| Property | Value |
|---|---|
| Band gap | 4.14 eV |
| E-fermi | -5.716 eV |
| VBM | -5.996 eV |
| CBM | -1.858 eV |
| Free energy (eV) | -11.075 |
| Free energy / atom (eV) | -3.692 |
Br2Ca1
| Property | Value |
|---|---|
| Band gap | 4.21 eV |
| E-fermi | -5.760 eV |
| Vacuum level | 1.546 eV |
| VBM | -6.060 eV |
| CBM | -1.851 eV |
| Work function | 7.306 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 27.559 | 10.811 | -0.000 |
| yy | 10.811 | 27.559 | 0.000 |
| xy | -0.000 | 0.000 | 8.374 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.002 |
| -0.002 |
| 1.690 |
| 1.690 |
| 4.304 |
| 4.654 |
| 4.654 |
| 7.590 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-979 |