I6In2

MatHub2d-750-I6In2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.89
Free energy (eV) -18.087
Free energy / atom (eV) -2.261

Lattice Parameters (basic)

a, b, c (Å): 7.472 7.472 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.409 7.409 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6In2
Property Value
Band gap 1.89 eV
E-fermi -4.165 eV
Vacuum level 1.917 eV
VBM -4.450 eV
CBM -2.558 eV
Work function 6.082 eV
Direct gap No

Density of States (DOS)

I6In2



Electronic band structure with SOC (PBE+SOC)

I6In2
Property Value
Band gap 1.66 eV
E-fermi -3.954 eV
VBM -4.168 eV
CBM -2.509 eV
Free energy (eV) -19.034
Free energy / atom (eV) -2.379

Vacuum potential

I6In2
Property Value
Band gap 1.89 eV
E-fermi -4.165 eV
Vacuum level 1.917 eV
VBM -4.450 eV
CBM -2.558 eV
Work function 6.082 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.430 5.808 0.000
yy 5.808 16.430 -0.000
xy 0.000 -0.000 5.311
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.003
1.046
1.046
1.265
1.305
1.519
1.519
1.633
1.987
1.987
2.295
2.295
2.675
2.675
3.206
3.282
3.414
3.414
3.524
4.235
4.235
5.086

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1145