Cl2Ni1
MatHub2d-427-Cl2Ni1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.72 |
| Free energy (eV) | -8.457 |
| Free energy / atom (eV) | -2.819 |
| a, b, c (Å): | 3.369 | 3.369 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.383 | 3.383 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Ni1
Cl2Ni1
| Property | Value |
|---|---|
| Band gap | 1.73 eV |
| E-fermi | -5.100 eV |
| VBM | -5.357 eV |
| CBM | -3.631 eV |
| Free energy (eV) | -8.469 |
| Free energy / atom (eV) | -2.823 |
Cl2Ni1
| Property | Value |
|---|---|
| Band gap | 1.72 eV |
| E-fermi | -5.142 eV |
| Vacuum level | 1.991 eV |
| VBM | -5.354 eV |
| CBM | -3.632 eV |
| Work function | 7.134 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 42.878 | 21.832 | -0.000 |
| yy | 21.832 | 42.878 | -0.000 |
| xy | -0.000 | -0.000 | 10.523 |
| Phonon mode at Γ point (THz) |
|---|
| -5.217 |
| -5.217 |
| -2.635 |
| -2.635 |
| -0.019 |
| 0.008 |
| 0.008 |
| 5.273 |
| 7.516 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1030 |