As2Br6

MatHub2d-48-As2Br6

Basic properties

Property Value
Space group (150, 'P321')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.24
Free energy (eV) -22.833
Free energy / atom (eV) -2.854

Lattice Parameters (basic)

a, b, c (Å): 7.390 7.390 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.385 7.385 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2Br6
Property Value
Band gap 3.24 eV
E-fermi -5.770 eV
Vacuum level 1.228 eV
VBM -6.012 eV
CBM -2.773 eV
Work function 6.997 eV
Direct gap No

Density of States (DOS)

As2Br6



Vacuum potential

As2Br6
Property Value
Band gap 3.24 eV
E-fermi -5.770 eV
Vacuum level 1.228 eV
VBM -6.012 eV
CBM -2.773 eV
Work function 6.997 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.387 0.495 -0.000
yy 0.495 1.387 0.000
xy -0.000 0.000 0.446
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.004
0.368
0.368
0.390
0.480
0.573
0.573
0.857
1.090
1.090
2.548
2.548
2.568
2.568
3.417
3.537
7.495
7.495
7.759
7.759
7.956
8.347

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1221