As2Br6

MatHub2d-1127-As2Br6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.30
Free energy (eV) -22.852
Free energy / atom (eV) -2.856

Lattice Parameters (basic)

a, b, c (Å): 4.118 10.172 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.441 11.850 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

As2Br6
Property Value
Band gap 3.30 eV
E-fermi -5.774 eV
Vacuum level 1.053 eV
VBM -6.014 eV
CBM -2.716 eV
Work function 6.827 eV
Direct gap No

Density of States (DOS)

As2Br6



Electronic band structure with SOC (PBE+SOC)

As2Br6
Property Value
Band gap 3.23 eV
E-fermi -5.651 eV
VBM -5.945 eV
CBM -2.711 eV
Free energy (eV) -23.057
Free energy / atom (eV) -2.882

Vacuum potential

As2Br6
Property Value
Band gap 3.30 eV
E-fermi -5.774 eV
Vacuum level 1.053 eV
VBM -6.014 eV
CBM -2.716 eV
Work function 6.827 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.504 0.263 0.000
yy 0.263 -10.728 0.000
xy 0.000 0.000 0.179
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6403