Br6In2

MatHub2d-224-Br6In2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.94
Free energy (eV) -21.654
Free energy / atom (eV) -2.707

Lattice Parameters (basic)

a, b, c (Å): 6.930 6.930 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.901 6.901 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6In2
Property Value
Band gap 2.94 eV
E-fermi -5.555 eV
Vacuum level 1.515 eV
VBM -5.795 eV
CBM -2.854 eV
Work function 7.070 eV
Direct gap No

Density of States (DOS)

Br6In2



Electronic band structure with SOC (PBE+SOC)

Br6In2
Property Value
Band gap 2.83 eV
E-fermi -5.415 eV
VBM -5.674 eV
CBM -2.845 eV
Free energy (eV) -21.896
Free energy / atom (eV) -2.737

Vacuum potential

Br6In2
Property Value
Band gap 2.94 eV
E-fermi -5.555 eV
Vacuum level 1.515 eV
VBM -5.795 eV
CBM -2.854 eV
Work function 7.070 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.461 7.672 -0.000
yy 7.672 19.461 -0.000
xy -0.000 -0.000 5.895
Phonon mode at Γ point (THz)
-0.006
-0.005
-0.005
1.352
1.352
1.590
1.704
2.008
2.027
2.027
2.839
2.839
3.044
3.044
3.719
3.719
4.465
4.465
4.646
4.651
4.711
5.530
5.530
6.354

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 19.29 19.43 -3.25 -1.57 -2.46 -10.61
electron -4.63 -4.29 25.39 29.75

Other Properties

Property Value
from where c2db-1143