Al2Cl4

MatHub2d-1120-Al2Cl4

Basic properties

Property Value
Space group (6, 'Pm')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.95
Free energy (eV) -21.143
Free energy / atom (eV) -3.524

Lattice Parameters (basic)

a, b, c (Å): 7.866 3.535 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.847 3.526 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Cl4
Property Value
Band gap 1.95 eV
E-fermi -4.031 eV
Vacuum level 1.603 eV
VBM -4.323 eV
CBM -2.375 eV
Work function 5.634 eV
Direct gap No

Density of States (DOS)

Al2Cl4



Electronic band structure with SOC (PBE+SOC)

Al2Cl4
Property Value
Band gap 0.07 eV
E-fermi -2.401 eV
VBM -2.419 eV
CBM -2.353 eV
Free energy (eV) -16.960
Free energy / atom (eV) -2.827

Vacuum potential

Al2Cl4
Property Value
Band gap 1.95 eV
E-fermi -4.031 eV
Vacuum level 1.603 eV
VBM -4.323 eV
CBM -2.375 eV
Work function 5.634 eV

Elastic constant

Cij (N/m) xx yy xy
xx 5.670 2.248 0.000
yy 2.248 27.358 0.000
xy 0.000 0.000 3.083
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-1820