Br6Ru2
MatHub2d-245-Br6Ru2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-23.255 |
| Free energy / atom (eV) |
-2.907 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.938 | 6.938 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.102 | 7.102 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.560 eV |
| Vacuum level |
1.338 eV |
| VBM |
-4.560 eV |
| CBM |
-4.560 eV |
| Work function |
5.898 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.560 eV |
| Vacuum level |
1.338 eV |
| VBM |
-4.560 eV |
| CBM |
-4.560 eV |
| Work function |
5.898 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
30.168 |
11.381 |
0.000 |
| yy |
11.381 |
30.168 |
-0.000 |
| xy |
0.000 |
-0.000 |
9.394 |
| Phonon mode at Γ point (THz) |
| -2.427 |
| -0.006 |
| -0.005 |
| -0.001 |
| 0.540 |
| 1.137 |
| 1.478 |
| 1.478 |
| 2.177 |
| 2.177 |
| 2.559 |
| 2.559 |
| 2.829 |
| 2.829 |
| 3.037 |
| 3.037 |
| 3.520 |
| 3.590 |
| 3.663 |
| 3.663 |
| 3.787 |
| 3.787 |
| 3.983 |
| 4.478 |
| Property |
Value |
| from where |
c2db-1310 |
