Ir2O2

MatHub2d-814-Ir2O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.15
Free energy (eV) -22.701
Free energy / atom (eV) -5.675

Lattice Parameters (basic)

a, b, c (Å): 2.893 2.893 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.890 2.890 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ir2O2
Property Value
Band gap 0.15 eV
E-fermi -3.234 eV
Vacuum level 2.818 eV
VBM -3.302 eV
CBM -3.156 eV
Work function 6.051 eV
Direct gap No

Density of States (DOS)

Ir2O2



Electronic band structure with SOC (PBE+SOC)

Ir2O2
Property Value
Band gap 0.10 eV
E-fermi -3.247 eV
VBM -3.296 eV
CBM -3.193 eV
Free energy (eV) -23.513
Free energy / atom (eV) -5.878

Vacuum potential

Ir2O2
Property Value
Band gap 0.15 eV
E-fermi -3.234 eV
Vacuum level 2.818 eV
VBM -3.302 eV
CBM -3.156 eV
Work function 6.051 eV

Elastic constant

Cij (N/m) xx yy xy
xx 213.640 135.103 0.000
yy 135.103 213.640 -0.000
xy 0.000 -0.000 39.269
Phonon mode at Γ point (THz)
-0.914
-0.914
-0.001
-0.001
-0.001
5.041
16.084
16.084
16.157
16.157
18.913
18.949

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1640