Au2Br6
MatHub2d-80-Au2Br6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.346 |
| Free energy / atom (eV) |
-1.418 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.188 | 7.188 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.153 | 7.153 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.257 eV |
| Vacuum level |
1.103 eV |
| VBM |
-5.257 eV |
| CBM |
-5.257 eV |
| Work function |
6.360 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.257 eV |
| Vacuum level |
1.103 eV |
| VBM |
-5.257 eV |
| CBM |
-5.257 eV |
| Work function |
6.360 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
15.674 |
12.611 |
-0.000 |
| yy |
12.611 |
15.674 |
0.000 |
| xy |
-0.000 |
0.000 |
1.532 |
| Phonon mode at Γ point (THz) |
| -3.059 |
| -3.059 |
| -1.544 |
| -0.005 |
| 0.004 |
| 0.004 |
| 0.815 |
| 1.092 |
| 1.092 |
| 1.385 |
| 1.530 |
| 1.530 |
| 2.029 |
| 2.029 |
| 2.228 |
| 2.228 |
| 2.710 |
| 2.710 |
| 3.562 |
| 3.562 |
| 4.230 |
| 4.295 |
| 4.475 |
| 4.755 |
| Property |
Value |
| from where |
c2db-1224 |
