Te2Zr2
MatHub2d-1909-Te2Zr2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.230 |
| Free energy / atom (eV) |
-6.308 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.577 | 4.577 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.588 | 4.588 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.009 eV |
| Vacuum level |
2.159 eV |
| VBM |
-2.009 eV |
| CBM |
-2.006 eV |
| Work function |
4.168 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.009 eV |
| Vacuum level |
2.159 eV |
| VBM |
-2.009 eV |
| CBM |
-2.006 eV |
| Work function |
4.168 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
6.711 |
35.596 |
-0.000 |
| yy |
35.596 |
6.711 |
0.000 |
| xy |
-0.000 |
0.000 |
9.853 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.000 |
| 2.666 |
| 2.666 |
| 3.111 |
| 3.792 |
| 5.436 |
| 5.436 |
| 5.816 |
| 6.359 |
| 6.359 |
| Property |
Value |
| from where |
c2db-837 |
