Pd2Se2
MatHub2d-972-Pd2Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.287 |
| Free energy / atom (eV) |
-3.322 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.779 | 3.779 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.707 | 3.707 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.806 eV |
| Vacuum level |
2.422 eV |
| VBM |
-2.807 eV |
| CBM |
-2.800 eV |
| Work function |
5.228 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.806 eV |
| Vacuum level |
2.422 eV |
| VBM |
-2.807 eV |
| CBM |
-2.800 eV |
| Work function |
5.228 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
18.263 |
26.261 |
-0.000 |
| yy |
26.261 |
18.263 |
0.000 |
| xy |
-0.000 |
0.000 |
-3.999 |
| Phonon mode at Γ point (THz) |
| -0.573 |
| -0.573 |
| -0.002 |
| 0.001 |
| 0.001 |
| 2.080 |
| 5.631 |
| 6.126 |
| 6.797 |
| 6.797 |
| 6.818 |
| 6.818 |
| Property |
Value |
| from where |
c2db-1672 |
