Te4Ti1Zr1
MatHub2d-1713-Te4Ti1Zr1
| Property |
Value |
| Space group |
(10, 'P2/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.575 |
| Free energy / atom (eV) |
-5.096 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.718 | 3.871 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.793 | 3.930 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.264 eV |
| Vacuum level |
2.382 eV |
| VBM |
-2.264 eV |
| CBM |
-2.264 eV |
| Work function |
4.646 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.264 eV |
| Vacuum level |
2.382 eV |
| VBM |
-2.264 eV |
| CBM |
-2.264 eV |
| Work function |
4.646 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
40.213 |
8.574 |
-0.000 |
| yy |
8.574 |
40.366 |
-0.000 |
| xy |
-0.000 |
-0.000 |
15.636 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.003 |
| -0.002 |
| 1.867 |
| 1.952 |
| 2.159 |
| 2.494 |
| 2.609 |
| 2.669 |
| 2.981 |
| 3.447 |
| 3.629 |
| 3.675 |
| 3.852 |
| 4.032 |
| 4.716 |
| 6.435 |
| 6.790 |
| Property |
Value |
| from where |
JVASP-31419 |
