Br6Sb2

MatHub2d-247-Br6Sb2

Basic properties

Property Value
Space group (150, 'P321')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.95
Free energy (eV) -22.942
Free energy / atom (eV) -2.868

Lattice Parameters (basic)

a, b, c (Å): 7.970 7.970 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.975 7.975 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Sb2
Property Value
Band gap 2.95 eV
E-fermi -5.726 eV
Vacuum level 1.236 eV
VBM -5.947 eV
CBM -2.996 eV
Work function 6.962 eV
Direct gap No

Density of States (DOS)

Br6Sb2



Vacuum potential

Br6Sb2
Property Value
Band gap 2.95 eV
E-fermi -5.726 eV
Vacuum level 1.236 eV
VBM -5.947 eV
CBM -2.996 eV
Work function 6.962 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.800 0.778 0.000
yy 0.778 1.800 0.000
xy 0.000 0.000 0.511
Phonon mode at Γ point (THz)
-0.359
-0.014
-0.003
-0.003
0.334
0.569
0.569
0.808
0.808
0.949
1.349
1.349
2.052
2.052
2.156
2.156
2.744
3.044
6.211
6.211
6.532
6.604
6.604
7.271

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1231