I2Nd1
MatHub2d-1793-I2Nd1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.674 |
| Free energy / atom (eV) |
-3.891 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.866 | 3.866 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.877 | 3.877 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.900 eV |
| Vacuum level |
2.173 eV |
| VBM |
-1.901 eV |
| CBM |
-1.879 eV |
| Work function |
4.073 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.900 eV |
| Vacuum level |
2.173 eV |
| VBM |
-1.901 eV |
| CBM |
-1.879 eV |
| Work function |
4.073 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
60.398 |
12.684 |
0.000 |
| yy |
12.684 |
60.398 |
0.000 |
| xy |
0.000 |
0.000 |
19.706 |
| Phonon mode at Γ point (THz) |
| 0.001 |
| 0.001 |
| 0.001 |
| 1.896 |
| 1.896 |
| 2.825 |
| 2.825 |
| 3.216 |
| 3.927 |
| Property |
Value |
| from where |
JVASP-6424 |
