Al2Br6

MatHub2d-30-Al2Br6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.05
Free energy (eV) -26.102
Free energy / atom (eV) -3.263

Lattice Parameters (basic)

a, b, c (Å): 6.458 6.458 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.452 6.452 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2Br6
Property Value
Band gap 4.05 eV
E-fermi -5.303 eV
Vacuum level 1.542 eV
VBM -5.549 eV
CBM -1.503 eV
Work function 6.845 eV
Direct gap Yes

Density of States (DOS)

Al2Br6



Vacuum potential

Al2Br6
Property Value
Band gap 4.05 eV
E-fermi -5.303 eV
Vacuum level 1.542 eV
VBM -5.549 eV
CBM -1.503 eV
Work function 6.845 eV

Elastic constant

Cij (N/m) xx yy xy
xx 33.822 10.182 -0.000
yy 10.182 33.822 0.000
xy -0.000 0.000 11.820
Phonon mode at Γ point (THz)
-0.002
0.000
0.000
1.945
1.945
2.380
2.866
2.960
2.960
3.253
3.253
3.539
4.209
4.209
4.698
4.698
5.150
5.220
6.504
7.172
7.172
9.025
9.025
11.726

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1096