Cl2Zr1
MatHub2d-465-Cl2Zr1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.897 |
| Free energy / atom (eV) |
-5.632 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.335 | 3.335 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.334 | 3.334 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.742 eV |
| Vacuum level |
2.388 eV |
| VBM |
-1.743 eV |
| CBM |
-1.738 eV |
| Work function |
4.130 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.742 eV |
| Vacuum level |
2.388 eV |
| VBM |
-1.743 eV |
| CBM |
-1.738 eV |
| Work function |
4.130 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
80.879 |
20.129 |
0.000 |
| yy |
20.129 |
80.879 |
0.000 |
| xy |
0.000 |
0.000 |
30.375 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.000 |
| 5.419 |
| 5.419 |
| 6.735 |
| 6.735 |
| 7.709 |
| 9.987 |
| Property |
Value |
| from where |
c2db-963 |
