Au1Cl2
MatHub2d-66-Au1Cl2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.091 |
| Free energy / atom (eV) |
-1.697 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.964 | 3.964 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.939 | 3.939 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.102 eV |
| Vacuum level |
1.793 eV |
| VBM |
-5.104 eV |
| CBM |
-5.099 eV |
| Work function |
6.895 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.102 eV |
| Vacuum level |
1.793 eV |
| VBM |
-5.104 eV |
| CBM |
-5.099 eV |
| Work function |
6.895 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
7.661 |
21.918 |
0.000 |
| yy |
21.918 |
7.661 |
0.000 |
| xy |
0.000 |
0.000 |
-7.129 |
| Phonon mode at Γ point (THz) |
| -4.679 |
| -4.679 |
| -0.001 |
| -0.001 |
| -0.001 |
| 4.041 |
| 4.313 |
| 4.313 |
| 5.482 |
| Property |
Value |
| from where |
c2db-849 |
