Al2Br6

MatHub2d-31-Al2Br6

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.58
Free energy (eV) -24.549
Free energy / atom (eV) -3.069

Lattice Parameters (basic)

a, b, c (Å): 6.752 6.752 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.747 6.747 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2Br6
Property Value
Band gap 2.58 eV
E-fermi -5.078 eV
Vacuum level 1.432 eV
VBM -5.348 eV
CBM -2.763 eV
Work function 6.510 eV
Direct gap No

Density of States (DOS)

Al2Br6



Vacuum potential

Al2Br6
Property Value
Band gap 2.58 eV
E-fermi -5.078 eV
Vacuum level 1.432 eV
VBM -5.348 eV
CBM -2.763 eV
Work function 6.510 eV

Elastic constant

Cij (N/m) xx yy xy
xx 20.805 -6.933 0.000
yy -6.933 20.805 0.000
xy 0.000 0.000 13.869
Phonon mode at Γ point (THz)
-1.513
-1.513
-1.352
-0.002
-0.002
0.002
1.449
2.249
2.249
3.487
3.487
3.594
3.822
3.822
5.043
5.043
5.434
5.434
5.445
5.631
6.018
8.671
8.671
11.822

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1218