Al2Cl2S2

MatHub2d-1118-Al2Cl2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.34
Free energy (eV) -26.884
Free energy / atom (eV) -4.481

Lattice Parameters (basic)

a, b, c (Å): 3.407 4.890 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.402 4.882 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Cl2S2
Property Value
Band gap 2.34 eV
E-fermi -3.285 eV
Vacuum level 2.386 eV
VBM -3.521 eV
CBM -1.181 eV
Work function 5.671 eV
Direct gap Yes

Density of States (DOS)

Al2Cl2S2



Electronic band structure with SOC (PBE+SOC)

Al2Cl2S2
Property Value
Band gap 2.34 eV
E-fermi -3.320 eV
VBM -3.539 eV
CBM -1.197 eV
Free energy (eV) -26.888
Free energy / atom (eV) -4.481

Vacuum potential

Al2Cl2S2
Property Value
Band gap 2.34 eV
E-fermi -3.285 eV
Vacuum level 2.386 eV
VBM -3.521 eV
CBM -1.181 eV
Work function 5.671 eV

Elastic constant

Cij (N/m) xx yy xy
xx 110.564 14.400 0.000
yy 14.400 70.385 0.000
xy 0.000 0.000 34.808
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-20