Al2Br2S2

MatHub2d-1114-Al2Br2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.27
Free energy (eV) -25.464
Free energy / atom (eV) -4.244

Lattice Parameters (basic)

a, b, c (Å): 3.518 4.890 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.512 4.884 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Br2S2
Property Value
Band gap 2.27 eV
E-fermi -3.493 eV
Vacuum level 2.390 eV
VBM -3.727 eV
CBM -1.456 eV
Work function 5.884 eV
Direct gap Yes

Density of States (DOS)

Al2Br2S2



Electronic band structure with SOC (PBE+SOC)

Al2Br2S2
Property Value
Band gap 2.27 eV
E-fermi -3.509 eV
VBM -3.734 eV
CBM -1.464 eV
Free energy (eV) -25.518
Free energy / atom (eV) -4.253

Vacuum potential

Al2Br2S2
Property Value
Band gap 2.27 eV
E-fermi -3.493 eV
Vacuum level 2.390 eV
VBM -3.727 eV
CBM -1.456 eV
Work function 5.884 eV

Elastic constant

Cij (N/m) xx yy xy
xx 106.005 16.559 0.000
yy 16.559 64.658 0.000
xy 0.000 0.000 33.387
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-16