Cl2Hg1
MatHub2d-412-Cl2Hg1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.44 |
| Free energy (eV) | -5.502 |
| Free energy / atom (eV) | -1.834 |
| a, b, c (Å): | 3.994 | 3.994 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.988 | 3.988 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Hg1
Cl2Hg1
| Property | Value |
|---|---|
| Band gap | 2.37 eV |
| E-fermi | -5.973 eV |
| VBM | -6.206 eV |
| CBM | -3.833 eV |
| Free energy (eV) | -5.740 |
| Free energy / atom (eV) | -1.913 |
Cl2Hg1
| Property | Value |
|---|---|
| Band gap | 2.44 eV |
| E-fermi | -6.043 eV |
| Vacuum level | 1.380 eV |
| VBM | -6.265 eV |
| CBM | -3.828 eV |
| Work function | 7.423 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 4.241 | 29.876 | 0.000 |
| yy | 29.876 | 4.241 | -0.000 |
| xy | 0.000 | -0.000 | -12.818 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.003 |
| -0.001 |
| 1.305 |
| 1.305 |
| 3.297 |
| 3.297 |
| 5.512 |
| 5.767 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-885 |