Br6Ga2

MatHub2d-219-Br6Ga2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.86
Free energy (eV) -21.936
Free energy / atom (eV) -2.742

Lattice Parameters (basic)

a, b, c (Å): 6.559 6.559 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.494 6.494 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Ga2
Property Value
Band gap 2.86 eV
E-fermi -5.330 eV
Vacuum level 1.476 eV
VBM -5.575 eV
CBM -2.711 eV
Work function 6.805 eV
Direct gap No

Density of States (DOS)

Br6Ga2



Electronic band structure with SOC (PBE+SOC)

Br6Ga2
Property Value
Band gap 2.77 eV
E-fermi -5.185 eV
VBM -5.470 eV
CBM -2.701 eV
Free energy (eV) -22.123
Free energy / atom (eV) -2.765

Vacuum potential

Br6Ga2
Property Value
Band gap 2.86 eV
E-fermi -5.330 eV
Vacuum level 1.476 eV
VBM -5.575 eV
CBM -2.711 eV
Work function 6.805 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.628 11.123 -0.000
yy 11.123 29.628 -0.000
xy -0.000 -0.000 9.252
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.006
1.703
1.703
2.154
2.201
2.475
2.475
2.676
3.007
3.007
3.934
3.934
4.111
4.111
4.858
4.858
5.053
5.082
5.180
6.308
6.308
7.760

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 29.31 29.53 -4.46 -2.71 -4.02 -10.91
electron -2.40 -1.80 17.59 31.46

Other Properties

Property Value
from where c2db-1133