Nd2Te6
MatHub2d-1825-Nd2Te6
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.02 |
| Free energy (eV) |
-36.209 |
| Free energy / atom (eV) |
-4.526 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.402 | 4.402 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.395 | 4.395 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.02 eV |
| E-fermi |
-0.146 eV |
| Vacuum level |
4.573 eV |
| VBM |
-0.154 eV |
| CBM |
-0.139 eV |
| Work function |
4.719 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.02 eV |
| E-fermi |
-0.146 eV |
| Vacuum level |
4.573 eV |
| VBM |
-0.154 eV |
| CBM |
-0.139 eV |
| Work function |
4.719 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
115.324 |
71.801 |
0.000 |
| yy |
71.801 |
115.324 |
0.000 |
| xy |
0.000 |
0.000 |
63.554 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 0.744 |
| 0.744 |
| 1.433 |
| 1.495 |
| 1.495 |
| 1.847 |
| 1.847 |
| 2.458 |
| 2.460 |
| 2.682 |
| 3.113 |
| 3.572 |
| 3.611 |
| 3.611 |
| 3.743 |
| 3.743 |
| 3.894 |
| 4.262 |
| 4.262 |
| 4.272 |
| 4.272 |
| Property |
Value |
| from where |
JVASP-6121 |
