Au2Cl6
MatHub2d-82-Au2Cl6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.779 |
| Free energy / atom (eV) |
-1.597 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.838 | 6.838 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.903 | 6.903 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.746 eV |
| Vacuum level |
1.442 eV |
| VBM |
-5.836 eV |
| CBM |
-5.673 eV |
| Work function |
7.188 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.10 eV |
| E-fermi |
-5.771 eV |
| VBM |
-5.822 eV |
| CBM |
-5.724 eV |
| Free energy (eV) |
-13.559 |
| Free energy / atom (eV) |
-1.695 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.746 eV |
| Vacuum level |
1.442 eV |
| VBM |
-5.836 eV |
| CBM |
-5.673 eV |
| Work function |
7.188 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
18.068 |
12.570 |
-0.000 |
| yy |
12.570 |
18.068 |
0.000 |
| xy |
-0.000 |
0.000 |
2.749 |
| Phonon mode at Γ point (THz) |
| -5.580 |
| -5.580 |
| -2.667 |
| -0.003 |
| -0.000 |
| 0.002 |
| 1.500 |
| 1.671 |
| 1.676 |
| 1.676 |
| 1.720 |
| 1.720 |
| 2.170 |
| 2.170 |
| 3.633 |
| 3.633 |
| 4.049 |
| 4.049 |
| 5.455 |
| 5.649 |
| 5.649 |
| 5.759 |
| 6.415 |
| 6.731 |
| Property |
Value |
| from where |
c2db-1225 |
