Br6Rh2
MatHub2d-243-Br6Rh2
| Property |
Value |
| Space group |
(150, 'P321') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.159 |
| Free energy / atom (eV) |
-2.395 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.641 | 6.641 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.005 | 7.005 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.739 eV |
| Vacuum level |
1.315 eV |
| VBM |
-4.739 eV |
| CBM |
-4.738 eV |
| Work function |
6.054 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.739 eV |
| Vacuum level |
1.315 eV |
| VBM |
-4.739 eV |
| CBM |
-4.738 eV |
| Work function |
6.054 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
22.725 |
13.078 |
-0.000 |
| yy |
13.078 |
22.725 |
0.000 |
| xy |
-0.000 |
0.000 |
4.823 |
| Phonon mode at Γ point (THz) |
| -2.553 |
| -1.222 |
| -0.013 |
| -0.013 |
| -0.005 |
| 0.690 |
| 0.757 |
| 0.757 |
| 1.443 |
| 1.443 |
| 1.693 |
| 1.693 |
| 2.315 |
| 2.315 |
| 2.397 |
| 2.397 |
| 2.774 |
| 2.774 |
| 3.376 |
| 3.548 |
| 3.548 |
| 3.869 |
| 4.465 |
| 4.473 |
| Property |
Value |
| from where |
c2db-1307 |
