I6Sb2

MatHub2d-774-I6Sb2

Basic properties

Property Value
Space group (150, 'P321')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.43
Free energy (eV) -19.735
Free energy / atom (eV) -2.467

Lattice Parameters (basic)

a, b, c (Å): 8.125 8.125 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 8.127 8.127 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Sb2
Property Value
Band gap 2.43 eV
E-fermi -4.591 eV
Vacuum level 1.674 eV
VBM -4.866 eV
CBM -2.438 eV
Work function 6.265 eV
Direct gap No

Density of States (DOS)

I6Sb2



Vacuum potential

I6Sb2
Property Value
Band gap 2.43 eV
E-fermi -4.591 eV
Vacuum level 1.674 eV
VBM -4.866 eV
CBM -2.438 eV
Work function 6.265 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.396 0.331 0.000
yy 0.331 2.396 0.000
xy 0.000 0.000 1.032
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
0.374
0.398
0.398
0.530
0.683
0.683
0.844
1.165
1.165
1.561
1.561
1.624
1.624
1.982
2.309
4.792
4.792
4.863
5.144
5.144
5.536

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1263