Cl2In2O2

MatHub2d-1336-Cl2In2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.73
Free energy (eV) -27.131
Free energy / atom (eV) -4.522

Lattice Parameters (basic)

a, b, c (Å): 3.569 4.140 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.552 4.133 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2In2O2
Property Value
Band gap 2.73 eV
E-fermi -4.852 eV
Vacuum level 2.581 eV
VBM -5.073 eV
CBM -2.345 eV
Work function 7.433 eV
Direct gap No

Density of States (DOS)

Cl2In2O2



Electronic band structure with SOC (PBE+SOC)

Cl2In2O2
Property Value
Band gap 2.74 eV
E-fermi -4.845 eV
VBM -5.082 eV
CBM -2.341 eV
Free energy (eV) -27.192
Free energy / atom (eV) -4.532

Vacuum potential

Cl2In2O2
Property Value
Band gap 2.73 eV
E-fermi -4.852 eV
Vacuum level 2.581 eV
VBM -5.073 eV
CBM -2.345 eV
Work function 7.433 eV

Elastic constant

Cij (N/m) xx yy xy
xx 98.081 29.750 0.000
yy 29.750 87.513 0.000
xy 0.000 0.000 34.907
Phonon mode at Γ point (THz)
-0.009
-0.008
-0.007
1.995
2.366
2.695
4.446
4.515
4.760
5.003
8.484
8.546
8.616
10.246
12.327
13.612
14.050
18.198

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-177