C1H2O2Zr2
MatHub2d-295-C1H2O2Zr2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-53.005 |
| Free energy / atom (eV) |
-7.572 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.311 | 3.311 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.316 | 3.316 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.672 eV |
| Vacuum level |
2.519 eV |
| VBM |
0.672 eV |
| CBM |
0.672 eV |
| Work function |
1.847 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.672 eV |
| Vacuum level |
2.519 eV |
| VBM |
0.672 eV |
| CBM |
0.672 eV |
| Work function |
1.847 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
172.174 |
35.310 |
-0.000 |
| yy |
35.310 |
172.174 |
-0.000 |
| xy |
-0.000 |
-0.000 |
68.432 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.006 |
| -0.004 |
| 4.743 |
| 4.743 |
| 6.744 |
| 7.398 |
| 7.398 |
| 7.635 |
| 7.635 |
| 12.344 |
| 12.768 |
| 14.611 |
| 14.611 |
| 14.615 |
| 14.615 |
| 16.893 |
| 18.641 |
| 18.641 |
| 108.033 |
| 108.113 |
| Property |
Value |
| from where |
c2db-1350 |
