Cl2Cr2O2

MatHub2d-1305-Cl2Cr2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.76
Free energy (eV) -38.141
Free energy / atom (eV) -6.357

Lattice Parameters (basic)

a, b, c (Å): 3.213 3.920 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.248 3.934 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Cr2O2
Property Value
Band gap 1.76 eV
E-fermi -4.225 eV
Vacuum level 3.235 eV
VBM -4.504 eV
CBM -2.746 eV
Work function 7.461 eV
Direct gap No

Density of States (DOS)

Cl2Cr2O2



Electronic band structure with SOC (PBE+SOC)

Cl2Cr2O2
Property Value
Band gap 1.76 eV
E-fermi -4.151 eV
VBM -4.512 eV
CBM -2.754 eV
Free energy (eV) -38.169
Free energy / atom (eV) -6.362

Vacuum potential

Cl2Cr2O2
Property Value
Band gap 1.76 eV
E-fermi -4.225 eV
Vacuum level 3.235 eV
VBM -4.504 eV
CBM -2.746 eV
Work function 7.461 eV

Elastic constant

Cij (N/m) xx yy xy
xx 32.118 -6.166 0.000
yy -6.166 43.118 0.000
xy 0.000 0.000 5.454
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-80