Cr2I2O2

MatHub2d-1447-Cr2I2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.51
Free energy (eV) -34.914
Free energy / atom (eV) -5.819

Lattice Parameters (basic)

a, b, c (Å): 3.475 3.918 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.510 3.963 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cr2I2O2
Property Value
Band gap 0.51 eV
E-fermi -2.032 eV
Vacuum level 3.585 eV
VBM -2.296 eV
CBM -1.785 eV
Work function 5.617 eV
Direct gap No

Density of States (DOS)

Cr2I2O2



Electronic band structure with SOC (PBE+SOC)

Cr2I2O2
Property Value
Band gap 0.53 eV
E-fermi -2.020 eV
VBM -2.282 eV
CBM -1.754 eV
Free energy (eV) -35.212
Free energy / atom (eV) -5.869

Vacuum potential

Cr2I2O2
Property Value
Band gap 0.51 eV
E-fermi -2.032 eV
Vacuum level 3.585 eV
VBM -2.296 eV
CBM -1.785 eV
Work function 5.617 eV

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-89