Cl6Sb2

MatHub2d-505-Cl6Sb2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.82
Free energy (eV) -26.171
Free energy / atom (eV) -3.271

Lattice Parameters (basic)

a, b, c (Å): 7.908 7.908 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.896 7.896 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Sb2
Property Value
Band gap 3.82 eV
E-fermi -6.289 eV
Vacuum level 1.202 eV
VBM -6.540 eV
CBM -2.721 eV
Work function 7.491 eV
Direct gap No

Density of States (DOS)

Cl6Sb2



Vacuum potential

Cl6Sb2
Property Value
Band gap 3.82 eV
E-fermi -6.289 eV
Vacuum level 1.202 eV
VBM -6.540 eV
CBM -2.721 eV
Work function 7.491 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.624 1.480 0.000
yy 1.480 1.624 0.000
xy 0.000 0.000 0.072
Phonon mode at Γ point (THz)
-0.702
-0.005
-0.005
0.001
0.348
0.868
0.868
1.198
1.238
1.238
1.918
1.918
3.275
3.275
3.407
3.407
4.345
4.508
9.144
9.144
9.587
9.587
9.928
10.790

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1232