Cl2Ir2O2

MatHub2d-1340-Cl2Ir2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.16
Free energy (eV) -29.182
Free energy / atom (eV) -4.864

Lattice Parameters (basic)

a, b, c (Å): 3.370 4.073 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.344 4.090 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Ir2O2
Property Value
Band gap 1.16 eV
E-fermi -3.028 eV
Vacuum level 2.203 eV
VBM -3.239 eV
CBM -2.078 eV
Work function 5.231 eV
Direct gap No

Density of States (DOS)

Cl2Ir2O2



Electronic band structure with SOC (PBE+SOC)

Cl2Ir2O2
Property Value
Band gap 1.33 eV
E-fermi -3.057 eV
VBM -3.303 eV
CBM -1.976 eV
Free energy (eV) -30.218
Free energy / atom (eV) -5.036

Vacuum potential

Cl2Ir2O2
Property Value
Band gap 1.16 eV
E-fermi -3.028 eV
Vacuum level 2.203 eV
VBM -3.239 eV
CBM -2.078 eV
Work function 5.231 eV

Elastic constant

Cij (N/m) xx yy xy
xx 115.445 10.612 0.000
yy 10.612 223.544 0.000
xy 0.000 0.000 16.147
Phonon mode at Γ point (THz)
-0.012
-0.001
-0.000
2.202
3.390
3.671
4.713
5.928
9.018
9.156
9.369
9.482
13.668
14.238
14.467
14.975
15.394
16.126

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-189