Br6Ru2
MatHub2d-246-Br6Ru2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-24.863 |
| Free energy / atom (eV) |
-3.108 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.510 | 6.510 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.576 | 6.576 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.070 eV |
| Vacuum level |
1.519 eV |
| VBM |
-4.074 eV |
| CBM |
-4.070 eV |
| Work function |
5.589 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.070 eV |
| Vacuum level |
1.519 eV |
| VBM |
-4.074 eV |
| CBM |
-4.070 eV |
| Work function |
5.589 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
26.494 |
7.457 |
-0.000 |
| yy |
7.457 |
26.494 |
0.000 |
| xy |
-0.000 |
0.000 |
9.519 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.003 |
| -0.002 |
| 1.985 |
| 1.988 |
| 1.988 |
| 2.475 |
| 2.854 |
| 2.854 |
| 3.240 |
| 3.761 |
| 3.761 |
| 4.041 |
| 4.041 |
| 4.567 |
| 4.567 |
| 5.269 |
| 5.528 |
| 5.681 |
| 5.681 |
| 6.367 |
| 6.395 |
| 6.395 |
| 6.519 |
| Property |
Value |
| from where |
c2db-1181 |
