Al2Cl2Se2

MatHub2d-1119-Al2Cl2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.40
Free energy (eV) -24.645
Free energy / atom (eV) -4.107

Lattice Parameters (basic)

a, b, c (Å): 3.515 5.221 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.510 5.222 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Cl2Se2
Property Value
Band gap 1.40 eV
E-fermi -2.692 eV
Vacuum level 2.208 eV
VBM -2.968 eV
CBM -1.570 eV
Work function 4.900 eV
Direct gap No

Density of States (DOS)

Al2Cl2Se2



Electronic band structure with SOC (PBE+SOC)

Al2Cl2Se2
Property Value
Band gap 1.40 eV
E-fermi -2.732 eV
VBM -2.977 eV
CBM -1.581 eV
Free energy (eV) -24.685
Free energy / atom (eV) -4.114

Vacuum potential

Al2Cl2Se2
Property Value
Band gap 1.40 eV
E-fermi -2.692 eV
Vacuum level 2.208 eV
VBM -2.968 eV
CBM -1.570 eV
Work function 4.900 eV

Elastic constant

Cij (N/m) xx yy xy
xx 100.341 10.133 0.000
yy 10.133 59.991 0.000
xy 0.000 0.000 29.169
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-21