Cr2O2

MatHub2d-1763-Cr2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic Yes
Band gap (PBE) (eV) 1.05
Free energy (eV) -30.458
Free energy / atom (eV) -7.614

Lattice Parameters (basic)

a, b, c (Å): 3.219 3.219 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.032 4.032 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cr2O2
Property Value
Band gap 1.05 eV
E-fermi -2.284 eV
Vacuum level 1.116 eV
VBM -2.630 eV
CBM -1.577 eV
Work function 3.401 eV
Direct gap No

Density of States (DOS)

Cr2O2



Electronic band structure with SOC (PBE+SOC)

Cr2O2
Property Value
Band gap 1.05 eV
E-fermi -2.341 eV
VBM -2.628 eV
CBM -1.578 eV
Free energy (eV) -30.478
Free energy / atom (eV) -7.619

Vacuum potential

Cr2O2
Property Value
Band gap 1.05 eV
E-fermi -2.284 eV
Vacuum level 1.116 eV
VBM -2.630 eV
CBM -1.577 eV
Work function 3.401 eV

Elastic constant

Cij (N/m) xx yy xy
xx 101.325 48.724 0.000
yy 48.724 101.325 0.000
xy 0.000 0.000 1.244
Phonon mode at Γ point (THz)
-9.848
-9.848
-0.018
-0.004
-0.004
4.739
5.151
5.910
5.910
6.291
10.020
10.020

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-741