I6Ir2

MatHub2d-752-I6Ir2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.93
Free energy (eV) -23.301
Free energy / atom (eV) -2.913

Lattice Parameters (basic)

a, b, c (Å): 6.947 6.947 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.914 6.914 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Ir2
Property Value
Band gap 1.93 eV
E-fermi -3.387 eV
Vacuum level 1.999 eV
VBM -3.629 eV
CBM -1.697 eV
Work function 5.385 eV
Direct gap No

Density of States (DOS)

I6Ir2



Electronic band structure with SOC (PBE+SOC)

I6Ir2
Property Value
Band gap 1.73 eV
E-fermi -3.133 eV
VBM -3.426 eV
CBM -1.698 eV
Free energy (eV) -24.832
Free energy / atom (eV) -3.104

Vacuum potential

I6Ir2
Property Value
Band gap 1.93 eV
E-fermi -3.387 eV
Vacuum level 1.999 eV
VBM -3.629 eV
CBM -1.697 eV
Work function 5.385 eV

Elastic constant

Cij (N/m) xx yy xy
xx 35.504 11.931 0.000
yy 11.931 35.504 -0.000
xy 0.000 -0.000 11.786
Phonon mode at Γ point (THz)
-0.002
-0.001
0.001
1.652
1.652
1.777
2.333
2.392
2.392
2.419
3.260
3.260
3.826
3.826
3.882
3.882
4.451
4.528
4.966
4.966
5.100
5.313
5.313
5.325

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 34.65 34.70 -1.19 -2.34 -13.82 -3.59
electron -2.01 -2.06 5.45 5.22

Other Properties

Property Value
from where c2db-1148