O2Zr1

MatHub2d-933-O2Zr1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.40
Free energy (eV) -28.113
Free energy / atom (eV) -9.371

Lattice Parameters (basic)

a, b, c (Å): 3.269 3.269 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.280 3.280 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Zr1
Property Value
Band gap 4.40 eV
E-fermi -5.914 eV
Vacuum level 1.599 eV
VBM -6.138 eV
CBM -1.739 eV
Work function 7.514 eV
Direct gap No

Density of States (DOS)

O2Zr1



Electronic band structure with SOC (PBE+SOC)

O2Zr1
Property Value
Band gap 4.40 eV
E-fermi -5.939 eV
VBM -6.154 eV
CBM -1.750 eV
Free energy (eV) -28.180
Free energy / atom (eV) -9.393

Vacuum potential

O2Zr1
Property Value
Band gap 4.40 eV
E-fermi -5.914 eV
Vacuum level 1.599 eV
VBM -6.138 eV
CBM -1.739 eV
Work function 7.514 eV

Elastic constant

Cij (N/m) xx yy xy
xx 158.562 38.306 -0.000
yy 38.306 158.562 -0.000
xy -0.000 -0.000 60.128
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.002
7.739
7.739
14.548
14.548
15.727
16.099

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-667