O2Rh2
MatHub2d-1835-O2Rh2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.436 |
| Free energy / atom (eV) |
-4.609 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.944 | 3.944 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.076 | 4.076 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.060 eV |
| Vacuum level |
1.432 eV |
| VBM |
-4.063 eV |
| CBM |
-4.059 eV |
| Work function |
5.492 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.060 eV |
| Vacuum level |
1.432 eV |
| VBM |
-4.063 eV |
| CBM |
-4.059 eV |
| Work function |
5.492 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
118.980 |
104.312 |
0.000 |
| yy |
104.312 |
118.980 |
0.000 |
| xy |
0.000 |
0.000 |
-54.255 |
| Phonon mode at Γ point (THz) |
| -5.500 |
| -5.500 |
| -0.026 |
| -0.011 |
| -0.011 |
| 0.747 |
| 2.632 |
| 5.249 |
| 10.105 |
| 10.105 |
| 14.002 |
| 14.002 |
| Property |
Value |
| from where |
c2db-801 |
