I2Ir2O2

MatHub2d-1511-I2Ir2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.51
Free energy (eV) -26.728
Free energy / atom (eV) -4.455

Lattice Parameters (basic)

a, b, c (Å): 3.616 4.061 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.562 4.092 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2Ir2O2
Property Value
Band gap 0.51 eV
E-fermi -1.351 eV
Vacuum level 2.683 eV
VBM -1.604 eV
CBM -1.092 eV
Work function 4.034 eV
Direct gap No

Density of States (DOS)

I2Ir2O2



Electronic band structure with SOC (PBE+SOC)

I2Ir2O2
Property Value
Band gap 0.65 eV
E-fermi -1.320 eV
VBM -1.632 eV
CBM -0.984 eV
Free energy (eV) -27.969
Free energy / atom (eV) -4.662

Vacuum potential

I2Ir2O2
Property Value
Band gap 0.51 eV
E-fermi -1.351 eV
Vacuum level 2.683 eV
VBM -1.604 eV
CBM -1.092 eV
Work function 4.034 eV

Elastic constant

Cij (N/m) xx yy xy
xx 75.792 12.134 0.000
yy 12.134 205.392 0.000
xy 0.000 0.000 9.050
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.003
0.997
1.725
2.383
3.281
4.732
5.204
5.220
5.224
5.852
11.053
11.943
13.540
13.756
14.722
14.766

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-193