I6In2

MatHub2d-751-I6In2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.00
Free energy (eV) -17.016
Free energy / atom (eV) -2.127

Lattice Parameters (basic)

a, b, c (Å): 7.669 7.669 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.651 7.651 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6In2
Property Value
Band gap 1.00 eV
E-fermi -4.116 eV
Vacuum level 1.816 eV
VBM -4.390 eV
CBM -3.386 eV
Work function 5.932 eV
Direct gap No

Density of States (DOS)

I6In2



Electronic band structure with SOC (PBE+SOC)

I6In2
Property Value
Band gap 0.73 eV
E-fermi -3.760 eV
VBM -4.046 eV
CBM -3.320 eV
Free energy (eV) -18.020
Free energy / atom (eV) -2.252

Vacuum potential

I6In2
Property Value
Band gap 1.00 eV
E-fermi -4.116 eV
Vacuum level 1.816 eV
VBM -4.390 eV
CBM -3.386 eV
Work function 5.932 eV

Elastic constant

Cij (N/m) xx yy xy
xx 9.123 -3.842 0.000
yy -3.842 9.123 -0.000
xy 0.000 -0.000 6.482
Phonon mode at Γ point (THz)
-1.109
-1.109
-0.356
-0.005
-0.005
-0.003
1.142
1.209
1.311
1.311
1.883
1.883
2.228
2.228
2.654
2.654
2.874
2.874
3.177
3.438
3.483
4.059
4.059
4.989

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1266