Br6Cu2
MatHub2d-216-Br6Cu2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.815 |
| Free energy / atom (eV) |
-1.852 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.811 | 6.811 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.809 | 6.809 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.253 eV |
| Vacuum level |
1.296 eV |
| VBM |
-5.254 eV |
| CBM |
-5.253 eV |
| Work function |
6.549 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.253 eV |
| Vacuum level |
1.296 eV |
| VBM |
-5.254 eV |
| CBM |
-5.253 eV |
| Work function |
6.549 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
14.955 |
14.452 |
0.000 |
| yy |
14.452 |
14.955 |
0.000 |
| xy |
0.000 |
0.000 |
0.251 |
| Phonon mode at Γ point (THz) |
| -1.242 |
| -0.106 |
| -0.106 |
| -0.013 |
| 0.603 |
| 1.096 |
| 1.096 |
| 1.218 |
| 1.218 |
| 2.495 |
| 2.495 |
| 2.527 |
| 2.527 |
| 2.575 |
| 2.578 |
| 2.578 |
| 2.639 |
| 2.639 |
| 3.878 |
| 3.903 |
| 3.903 |
| 4.880 |
| 5.309 |
| 5.357 |
| Property |
Value |
| from where |
c2db-1246 |
