Al2Cl2O2

MatHub2d-1117-Al2Cl2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 5.79
Free energy (eV) -35.187
Free energy / atom (eV) -5.865

Lattice Parameters (basic)

a, b, c (Å): 3.169 3.639 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.169 3.661 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Cl2O2
Property Value
Band gap 5.79 eV
E-fermi -4.909 eV
Vacuum level 2.604 eV
VBM -5.199 eV
CBM 0.595 eV
Work function 7.513 eV
Direct gap No

Density of States (DOS)

Al2Cl2O2



Electronic band structure with SOC (PBE+SOC)

Al2Cl2O2
Property Value
Band gap 5.78 eV
E-fermi -4.955 eV
VBM -5.187 eV
CBM 0.594 eV
Free energy (eV) -35.190
Free energy / atom (eV) -5.865

Vacuum potential

Al2Cl2O2
Property Value
Band gap 5.79 eV
E-fermi -4.909 eV
Vacuum level 2.604 eV
VBM -5.199 eV
CBM 0.595 eV
Work function 7.513 eV

Elastic constant

Cij (N/m) xx yy xy
xx 157.633 51.710 0.000
yy 51.710 148.942 0.000
xy 0.000 0.000 72.790
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6271