Au2Cl6
MatHub2d-81-Au2Cl6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.263 |
| Free energy / atom (eV) |
-1.783 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.505 | 6.505 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.434 | 6.434 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.331 eV |
| Vacuum level |
1.810 eV |
| VBM |
-5.591 eV |
| CBM |
-4.918 eV |
| Work function |
7.141 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.331 eV |
| Vacuum level |
1.810 eV |
| VBM |
-5.591 eV |
| CBM |
-4.918 eV |
| Work function |
7.141 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
3.127 |
9.526 |
0.000 |
| yy |
9.526 |
3.127 |
-0.000 |
| xy |
0.000 |
-0.000 |
-3.199 |
| Phonon mode at Γ point (THz) |
| -5.192 |
| -5.192 |
| -2.307 |
| -2.307 |
| -0.004 |
| 0.029 |
| 0.029 |
| 1.838 |
| 1.838 |
| 1.863 |
| 2.218 |
| 2.450 |
| 2.450 |
| 2.877 |
| 3.413 |
| 3.635 |
| 3.635 |
| 6.059 |
| 6.072 |
| 6.072 |
| 6.261 |
| 6.605 |
| 7.083 |
| 7.083 |
| Property |
Value |
| from where |
c2db-1104 |
