I2Zr1
MatHub2d-748-I2Zr1
Property |
Value |
Space group |
(187, 'P-6m2') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
0.78 |
Free energy (eV) |
-14.185 |
Free energy / atom (eV) |
-4.728 |
Lattice Parameters (basic)
a, b, c (Å): | 3.829 | 3.829 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.829 | 3.829 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
0.78 eV |
E-fermi |
-0.560 eV |
Vacuum level |
2.601 eV |
VBM |
-0.851 eV |
CBM |
-0.074 eV |
Work function |
3.161 eV |
Direct gap |
No |
Property |
Value |
Band gap |
0.70 eV |
E-fermi |
-0.439 eV |
VBM |
-0.786 eV |
CBM |
-0.088 eV |
Free energy (eV) |
-14.510 |
Free energy / atom (eV) |
-4.837 |
Property |
Value |
Band gap |
0.78 eV |
E-fermi |
-0.560 eV |
Vacuum level |
2.601 eV |
VBM |
-0.851 eV |
CBM |
-0.074 eV |
Work function |
3.161 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
60.181 |
9.786 |
0.000 |
yy |
9.786 |
60.181 |
0.000 |
xy |
0.000 |
0.000 |
25.197 |
Phonon mode at Γ point (THz) |
-0.002 |
0.001 |
0.001 |
2.728 |
2.728 |
3.708 |
5.441 |
5.441 |
6.709 |
Property |
Value |
from where |
c2db-1089 |