Au1Cl2
MatHub2d-67-Au1Cl2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.698 |
| Free energy / atom (eV) |
-1.566 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.687 | 3.687 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.664 | 3.664 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.140 eV |
| Vacuum level |
2.001 eV |
| VBM |
-5.140 eV |
| CBM |
-5.139 eV |
| Work function |
7.141 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.140 eV |
| Vacuum level |
2.001 eV |
| VBM |
-5.140 eV |
| CBM |
-5.139 eV |
| Work function |
7.141 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.198 |
18.215 |
0.000 |
| yy |
18.215 |
29.198 |
0.000 |
| xy |
0.000 |
0.000 |
5.492 |
| Phonon mode at Γ point (THz) |
| -5.229 |
| -5.229 |
| -2.230 |
| -2.230 |
| 0.001 |
| 0.001 |
| 0.001 |
| 5.663 |
| 6.713 |
| Property |
Value |
| from where |
c2db-972 |
