I2Os1

MatHub2d-710-I2Os1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.03
Free energy (eV) -10.785
Free energy / atom (eV) -3.595

Lattice Parameters (basic)

a, b, c (Å): 4.056 4.056 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.044 4.044 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Os1
Property Value
Band gap 2.03 eV
E-fermi -2.611 eV
Vacuum level 2.051 eV
VBM -2.836 eV
CBM -0.806 eV
Work function 4.662 eV
Direct gap No

Density of States (DOS)

I2Os1



Electronic band structure with SOC (PBE+SOC)

I2Os1
Property Value
Band gap 1.95 eV
E-fermi -2.492 eV
VBM -2.740 eV
CBM -0.791 eV
Free energy (eV) -11.392
Free energy / atom (eV) -3.797

Vacuum potential

I2Os1
Property Value
Band gap 2.03 eV
E-fermi -2.611 eV
Vacuum level 2.051 eV
VBM -2.836 eV
CBM -0.806 eV
Work function 4.662 eV

Elastic constant

Cij (N/m) xx yy xy
xx 72.310 19.870 -0.000
yy 19.870 72.310 0.000
xy -0.000 0.000 26.220
Phonon mode at Γ point (THz)
-0.003
0.001
0.001
3.663
3.663
3.913
4.385
4.938
4.938

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-911