Cl6Pd2
MatHub2d-496-Cl6Pd2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.530 |
| Free energy / atom (eV) |
-2.316 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.692 | 6.692 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.580 | 6.580 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.597 eV |
| Vacuum level |
1.595 eV |
| VBM |
-5.598 eV |
| CBM |
-5.597 eV |
| Work function |
7.192 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.597 eV |
| Vacuum level |
1.595 eV |
| VBM |
-5.598 eV |
| CBM |
-5.597 eV |
| Work function |
7.192 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
21.947 |
11.391 |
0.000 |
| yy |
11.391 |
21.947 |
-0.000 |
| xy |
0.000 |
-0.000 |
5.278 |
| Phonon mode at Γ point (THz) |
| -4.329 |
| -4.236 |
| -4.236 |
| -1.626 |
| -1.281 |
| -1.281 |
| -0.003 |
| 0.003 |
| 0.004 |
| 0.156 |
| 1.958 |
| 1.958 |
| 3.213 |
| 3.213 |
| 4.288 |
| 4.288 |
| 4.436 |
| 4.436 |
| 5.794 |
| 5.794 |
| 5.914 |
| 6.315 |
| 6.928 |
| 7.189 |
| Property |
Value |
| from where |
c2db-1295 |
