O2Ru1
MatHub2d-911-O2Ru1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-17.243 |
| Free energy / atom (eV) |
-5.748 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.908 | 2.908 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.861 | 2.861 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-5.077 eV |
| Vacuum level |
2.252 eV |
| VBM |
-5.086 eV |
| CBM |
-5.074 eV |
| Work function |
7.328 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-5.077 eV |
| Vacuum level |
2.252 eV |
| VBM |
-5.086 eV |
| CBM |
-5.074 eV |
| Work function |
7.328 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
51.253 |
105.312 |
0.000 |
| yy |
105.312 |
51.253 |
-0.000 |
| xy |
0.000 |
-0.000 |
-27.030 |
| Phonon mode at Γ point (THz) |
| -12.842 |
| -12.842 |
| -12.249 |
| -12.249 |
| -0.045 |
| 0.078 |
| 0.078 |
| 6.764 |
| 14.888 |
| Property |
Value |
| from where |
c2db-605 |
