I6Ir2

MatHub2d-753-I6Ir2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.45
Free energy (eV) -20.041
Free energy / atom (eV) -2.505

Lattice Parameters (basic)

a, b, c (Å): 7.041 7.041 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.977 6.977 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Ir2
Property Value
Band gap 0.45 eV
E-fermi -2.360 eV
Vacuum level 1.946 eV
VBM -2.580 eV
CBM -2.134 eV
Work function 4.306 eV
Direct gap No

Density of States (DOS)

I6Ir2



Electronic band structure with SOC (PBE+SOC)

I6Ir2
Property Value
Band gap 0.28 eV
E-fermi -2.420 eV
VBM -2.557 eV
CBM -2.279 eV
Free energy (eV) -21.740
Free energy / atom (eV) -2.717

Vacuum potential

I6Ir2
Property Value
Band gap 0.45 eV
E-fermi -2.360 eV
Vacuum level 1.946 eV
VBM -2.580 eV
CBM -2.134 eV
Work function 4.306 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.904 2.550 -0.000
yy 2.550 11.904 0.000
xy -0.000 0.000 4.677
Phonon mode at Γ point (THz)
-2.177
-0.002
-0.002
-0.002
1.288
1.288
1.484
1.484
1.652
1.786
2.357
2.357
2.444
2.444
2.756
2.945
2.945
3.378
3.378
3.441
3.733
3.733
3.984
4.208

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1269