Br6Ga2

MatHub2d-220-Br6Ga2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.57
Free energy (eV) -20.496
Free energy / atom (eV) -2.562

Lattice Parameters (basic)

a, b, c (Å): 6.820 6.820 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.769 6.769 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Ga2
Property Value
Band gap 1.57 eV
E-fermi -5.125 eV
Vacuum level 1.386 eV
VBM -5.398 eV
CBM -3.830 eV
Work function 6.511 eV
Direct gap No

Density of States (DOS)

Br6Ga2



Electronic band structure with SOC (PBE+SOC)

Br6Ga2
Property Value
Band gap 1.45 eV
E-fermi -4.990 eV
VBM -5.275 eV
CBM -3.821 eV
Free energy (eV) -20.695
Free energy / atom (eV) -2.587

Vacuum potential

Br6Ga2
Property Value
Band gap 1.57 eV
E-fermi -5.125 eV
Vacuum level 1.386 eV
VBM -5.398 eV
CBM -3.830 eV
Work function 6.511 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.630 -7.823 -0.000
yy -7.823 15.630 -0.000
xy -0.000 -0.000 11.727
Phonon mode at Γ point (THz)
-1.997
-1.997
-1.255
-0.005
-0.005
-0.001
1.461
1.908
1.946
1.946
3.024
3.024
3.294
3.294
4.033
4.033
4.408
4.408
5.107
5.164
5.524
6.017
6.017
7.630

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1257