Al2I2O2

MatHub2d-1123-Al2I2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.23
Free energy (eV) -31.112
Free energy / atom (eV) -5.185

Lattice Parameters (basic)

a, b, c (Å): 3.537 3.688 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.534 3.674 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2I2O2
Property Value
Band gap 2.23 eV
E-fermi -1.287 eV
Vacuum level 3.114 eV
VBM -1.578 eV
CBM 0.647 eV
Work function 4.401 eV
Direct gap No

Density of States (DOS)

Al2I2O2



Electronic band structure with SOC (PBE+SOC)

Al2I2O2
Property Value
Band gap 2.25 eV
E-fermi -1.353 eV
VBM -1.628 eV
CBM 0.620 eV
Free energy (eV) -31.361
Free energy / atom (eV) -5.227

Vacuum potential

Al2I2O2
Property Value
Band gap 2.23 eV
E-fermi -1.287 eV
Vacuum level 3.114 eV
VBM -1.578 eV
CBM 0.647 eV
Work function 4.401 eV

Elastic constant

Cij (N/m) xx yy xy
xx 143.711 55.037 0.000
yy 55.037 159.234 0.000
xy 0.000 0.000 61.378
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-23