O2Zr2
MatHub2d-1844-O2Zr2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.981 |
| Free energy / atom (eV) |
-8.495 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.143 | 4.143 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.163 | 4.163 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.330 eV |
| Vacuum level |
1.547 eV |
| VBM |
-2.341 eV |
| CBM |
-2.329 eV |
| Work function |
3.877 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.330 eV |
| Vacuum level |
1.547 eV |
| VBM |
-2.341 eV |
| CBM |
-2.329 eV |
| Work function |
3.877 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.657 |
117.615 |
0.000 |
| yy |
117.615 |
27.657 |
0.000 |
| xy |
0.000 |
0.000 |
30.541 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.001 |
| -0.001 |
| 2.047 |
| 6.706 |
| 6.706 |
| 9.967 |
| 10.758 |
| 13.070 |
| 13.070 |
| 13.910 |
| 13.910 |
| Property |
Value |
| from where |
c2db-834 |
