Ba1Cl2
MatHub2d-97-Ba1Cl2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 5.61 |
| Free energy (eV) | -12.939 |
| Free energy / atom (eV) | -4.313 |
| a, b, c (Å): | 4.814 | 4.814 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.820 | 4.820 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Ba1Cl2
Ba1Cl2
| Property | Value |
|---|---|
| Band gap | 5.59 eV |
| E-fermi | -6.277 eV |
| VBM | -6.513 eV |
| CBM | -0.920 eV |
| Free energy (eV) | -13.134 |
| Free energy / atom (eV) | -4.378 |
Ba1Cl2
| Property | Value |
|---|---|
| Band gap | 5.61 eV |
| E-fermi | -6.271 eV |
| Vacuum level | 1.101 eV |
| VBM | -6.513 eV |
| CBM | -0.906 eV |
| Work function | 7.372 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 18.539 | 4.850 | 0.000 |
| yy | 4.850 | 18.539 | -0.000 |
| xy | 0.000 | -0.000 | 6.845 |
| Phonon mode at Γ point (THz) |
|---|
| -0.007 |
| -0.007 |
| -0.001 |
| 3.993 |
| 3.993 |
| 4.163 |
| 4.211 |
| 4.211 |
| 4.854 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-854 |