Al2Br2O2

MatHub2d-1113-Al2Br2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 4.11
Free energy (eV) -33.415
Free energy / atom (eV) -5.569

Lattice Parameters (basic)

a, b, c (Å): 3.313 3.669 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.311 3.652 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Br2O2
Property Value
Band gap 4.11 eV
E-fermi -3.489 eV
Vacuum level 2.536 eV
VBM -3.804 eV
CBM 0.308 eV
Work function 6.025 eV
Direct gap No

Density of States (DOS)

Al2Br2O2



Electronic band structure with SOC (PBE+SOC)

Al2Br2O2
Property Value
Band gap 4.16 eV
E-fermi -3.640 eV
VBM -3.870 eV
CBM 0.286 eV
Free energy (eV) -33.456
Free energy / atom (eV) -5.576

Vacuum potential

Al2Br2O2
Property Value
Band gap 4.11 eV
E-fermi -3.489 eV
Vacuum level 2.536 eV
VBM -3.804 eV
CBM 0.308 eV
Work function 6.025 eV

Elastic constant

Cij (N/m) xx yy xy
xx 151.792 54.692 0.000
yy 54.692 151.002 0.000
xy 0.000 0.000 69.724
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-15