C1Zr2
MatHub2d-322-C1Zr2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.388 |
| Free energy / atom (eV) |
-8.796 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.294 | 3.294 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.303 | 3.303 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.147 eV |
| Vacuum level |
2.324 eV |
| VBM |
-1.147 eV |
| CBM |
-1.146 eV |
| Work function |
3.471 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.147 eV |
| Vacuum level |
2.324 eV |
| VBM |
-1.147 eV |
| CBM |
-1.146 eV |
| Work function |
3.471 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
129.177 |
33.716 |
0.000 |
| yy |
33.716 |
129.177 |
0.000 |
| xy |
0.000 |
0.000 |
47.730 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.000 |
| 4.832 |
| 4.832 |
| 7.187 |
| 14.074 |
| 17.117 |
| 17.117 |
| Property |
Value |
| from where |
c2db-1352 |
