C2H2O2Zr3
MatHub2d-356-C2H2O2Zr3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-72.615 |
| Free energy / atom (eV) |
-8.068 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.332 | 3.332 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.336 | 3.336 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.966 eV |
| Vacuum level |
3.703 eV |
| VBM |
1.962 eV |
| CBM |
1.966 eV |
| Work function |
1.737 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.966 eV |
| Vacuum level |
3.703 eV |
| VBM |
1.962 eV |
| CBM |
1.966 eV |
| Work function |
1.737 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
305.249 |
62.664 |
0.000 |
| yy |
62.664 |
305.249 |
0.000 |
| xy |
0.000 |
0.000 |
121.293 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.002 |
| 3.070 |
| 3.070 |
| 4.676 |
| 5.701 |
| 5.701 |
| 7.287 |
| 7.287 |
| 7.296 |
| 7.296 |
| 7.792 |
| 12.292 |
| 12.719 |
| 14.258 |
| 14.258 |
| 14.269 |
| 14.269 |
| 15.626 |
| 16.905 |
| 16.905 |
| 18.209 |
| 18.620 |
| 18.620 |
| 109.449 |
| 109.589 |
| Property |
Value |
| from where |
c2db-1450 |
