Ru2Se2
MatHub2d-1010-Ru2Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.112 |
| Free energy / atom (eV) |
-4.528 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.700 | 3.700 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.659 | 3.659 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.875 eV |
| Vacuum level |
3.123 eV |
| VBM |
-1.875 eV |
| CBM |
-1.875 eV |
| Work function |
4.998 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.875 eV |
| Vacuum level |
3.123 eV |
| VBM |
-1.875 eV |
| CBM |
-1.875 eV |
| Work function |
4.998 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
65.229 |
29.984 |
0.000 |
| yy |
29.984 |
65.229 |
-0.000 |
| xy |
0.000 |
-0.000 |
17.622 |
| Phonon mode at Γ point (THz) |
| -0.695 |
| -0.695 |
| -0.001 |
| -0.001 |
| -0.001 |
| 4.156 |
| 6.435 |
| 8.036 |
| 8.036 |
| 8.067 |
| 8.067 |
| 8.374 |
| Property |
Value |
| from where |
c2db-1688 |
