Cl6Pd2
MatHub2d-495-Cl6Pd2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.537 |
| Free energy / atom (eV) |
-2.567 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.338 | 6.338 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.267 | 6.267 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.063 eV |
| Vacuum level |
1.637 eV |
| VBM |
-5.064 eV |
| CBM |
-5.063 eV |
| Work function |
6.701 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.063 eV |
| Vacuum level |
1.637 eV |
| VBM |
-5.064 eV |
| CBM |
-5.063 eV |
| Work function |
6.701 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.207 |
12.332 |
-0.000 |
| yy |
12.332 |
19.207 |
-0.000 |
| xy |
-0.000 |
-0.000 |
3.438 |
| Phonon mode at Γ point (THz) |
| -1.721 |
| -1.721 |
| -0.009 |
| -0.008 |
| -0.008 |
| 2.663 |
| 2.702 |
| 2.702 |
| 2.715 |
| 2.715 |
| 3.246 |
| 3.699 |
| 3.744 |
| 3.744 |
| 4.500 |
| 4.500 |
| 4.746 |
| 7.484 |
| 7.696 |
| 7.696 |
| 7.720 |
| 7.805 |
| 8.321 |
| 8.321 |
| Property |
Value |
| from where |
c2db-1170 |
