P1Ta1
MatHub2d-1850-P1Ta1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.353 |
| Free energy / atom (eV) |
-7.176 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.465 | 3.465 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.481 | 3.481 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.546 eV |
| Vacuum level |
0.885 eV |
| VBM |
-3.548 eV |
| CBM |
-3.544 eV |
| Work function |
4.431 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.546 eV |
| Vacuum level |
0.885 eV |
| VBM |
-3.548 eV |
| CBM |
-3.544 eV |
| Work function |
4.431 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
96.443 |
68.035 |
0.000 |
| yy |
68.035 |
96.443 |
0.000 |
| xy |
0.000 |
0.000 |
70.404 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.002 |
| -0.002 |
| 0.968 |
| 9.961 |
| 9.961 |
| Property |
Value |
| from where |
JVASP-6613 |
