Pd1Se2
MatHub2d-967-Pd1Se2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.53 |
| Free energy (eV) | -10.945 |
| Free energy / atom (eV) | -3.648 |
| a, b, c (Å): | 3.735 | 3.735 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.701 | 3.701 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Pd1Se2
Pd1Se2
| Property | Value |
|---|---|
| Band gap | 0.36 eV |
| E-fermi | -3.217 eV |
| VBM | -3.402 eV |
| CBM | -3.037 eV |
| Free energy (eV) | -11.019 |
| Free energy / atom (eV) | -3.673 |
Pd1Se2
| Property | Value |
|---|---|
| Band gap | 0.53 eV |
| E-fermi | -3.354 eV |
| Vacuum level | 1.762 eV |
| VBM | -3.575 eV |
| CBM | -3.040 eV |
| Work function | 5.116 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 55.531 | 16.721 | -0.000 |
| yy | 16.721 | 55.531 | 0.000 |
| xy | -0.000 | 0.000 | 19.405 |
| Phonon mode at Γ point (THz) |
|---|
| -0.007 |
| -0.002 |
| -0.002 |
| 4.881 |
| 4.881 |
| 5.526 |
| 7.161 |
| 7.161 |
| 7.477 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-576 |