I6Sb2

MatHub2d-775-I6Sb2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.23
Free energy (eV) -20.265
Free energy / atom (eV) -2.533

Lattice Parameters (basic)

a, b, c (Å): 7.460 7.460 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.545 7.545 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Sb2
Property Value
Band gap 2.23 eV
E-fermi -3.998 eV
Vacuum level 1.905 eV
VBM -4.221 eV
CBM -1.987 eV
Work function 5.903 eV
Direct gap No

Density of States (DOS)

I6Sb2



Vacuum potential

I6Sb2
Property Value
Band gap 2.23 eV
E-fermi -3.998 eV
Vacuum level 1.905 eV
VBM -4.221 eV
CBM -1.987 eV
Work function 5.903 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.262 4.264 -0.000
yy 4.264 13.262 0.000
xy -0.000 0.000 4.499
Phonon mode at Γ point (THz)
-0.001
-0.000
0.001
0.847
0.847
0.926
1.255
1.294
1.311
1.311
1.561
1.806
1.806
2.506
2.506
2.727
2.727
3.079
3.125
3.125
3.137
4.001
4.001
5.236

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5968