Br6Sb2

MatHub2d-248-Br6Sb2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.51
Free energy (eV) -23.158
Free energy / atom (eV) -2.895

Lattice Parameters (basic)

a, b, c (Å): 7.209 7.209 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.207 7.207 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Sb2
Property Value
Band gap 2.51 eV
E-fermi -5.037 eV
Vacuum level 1.483 eV
VBM -5.298 eV
CBM -2.793 eV
Work function 6.519 eV
Direct gap No

Density of States (DOS)

Br6Sb2



Vacuum potential

Br6Sb2
Property Value
Band gap 2.51 eV
E-fermi -5.037 eV
Vacuum level 1.483 eV
VBM -5.298 eV
CBM -2.793 eV
Work function 6.519 eV

Elastic constant

Cij (N/m) xx yy xy
xx 12.748 5.533 -0.000
yy 5.533 12.748 0.000
xy -0.000 0.000 3.607
Phonon mode at Γ point (THz)
-1.304
-0.002
-0.002
-0.000
0.972
1.024
1.024
1.481
1.483
1.483
1.553
2.265
2.265
2.497
2.497
3.472
3.472
3.897
3.897
4.251
4.323
4.728
4.728
6.126

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 11.16 9.62 -1.81 -2.74 -5.00 -1.88
electron -3.37 -3.23 21.53 20.23

Other Properties

Property Value
from where c2db-1111