Cl2Zr2
MatHub2d-466-Cl2Zr2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.911 |
| Free energy / atom (eV) |
-6.478 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.436 | 3.436 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.448 | 3.448 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.544 eV |
| Vacuum level |
3.206 eV |
| VBM |
-0.544 eV |
| CBM |
-0.541 eV |
| Work function |
3.750 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.544 eV |
| Vacuum level |
3.206 eV |
| VBM |
-0.544 eV |
| CBM |
-0.541 eV |
| Work function |
3.750 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
86.092 |
40.682 |
-0.000 |
| yy |
40.682 |
86.092 |
0.000 |
| xy |
-0.000 |
0.000 |
22.705 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| 0.001 |
| 2.612 |
| 2.612 |
| 4.815 |
| 5.658 |
| 5.658 |
| 5.730 |
| 5.730 |
| 8.424 |
| 8.882 |
| Property |
Value |
| from where |
JVASP-6349 |
