I2Zr1

MatHub2d-748-I2Zr1

Basic properties

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

Electronic band structure (PBE)

I2Zr1
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

Density of States (DOS)

I2Zr1



Electronic band structure with SOC (PBE+SOC)

I2Zr1
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

Vacuum potential

I2Zr1
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

Elastic constant

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

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1089