Al2O2

MatHub2d-38-Al2O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.30
Free energy (eV) -26.486
Free energy / atom (eV) -6.622

Lattice Parameters (basic)

a, b, c (Å): 2.976 2.976 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.967 2.967 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2O2
Property Value
Band gap 1.30 eV
E-fermi -2.324 eV
Vacuum level 2.341 eV
VBM -2.549 eV
CBM -1.244 eV
Work function 4.664 eV
Direct gap No

Density of States (DOS)

Al2O2



Electronic band structure with SOC (PBE+SOC)

Al2O2
Property Value
Band gap 1.30 eV
E-fermi -2.335 eV
VBM -2.570 eV
CBM -1.266 eV
Free energy (eV) -26.486
Free energy / atom (eV) -6.622

Vacuum potential

Al2O2
Property Value
Band gap 1.30 eV
E-fermi -2.324 eV
Vacuum level 2.341 eV
VBM -2.549 eV
CBM -1.244 eV
Work function 4.664 eV

Elastic constant

Cij (N/m) xx yy xy
xx 178.452 63.809 -0.000
yy 63.809 178.452 0.000
xy -0.000 0.000 57.321
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.002
2.545
2.545
7.940
17.572
17.572
17.575
17.575
18.244
19.641

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1598