O2Zr1

MatHub2d-934-O2Zr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.70
Free energy (eV) -26.488
Free energy / atom (eV) -8.829

Lattice Parameters (basic)

a, b, c (Å): 3.137 3.137 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.147 3.147 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Zr1
Property Value
Band gap 1.70 eV
E-fermi -5.742 eV
Vacuum level 1.917 eV
VBM -6.127 eV
CBM -4.430 eV
Work function 7.660 eV
Direct gap No

Density of States (DOS)

O2Zr1



Electronic band structure with SOC (PBE+SOC)

O2Zr1
Property Value
Band gap 1.67 eV
E-fermi -5.813 eV
VBM -6.139 eV
CBM -4.469 eV
Free energy (eV) -26.556
Free energy / atom (eV) -8.852

Vacuum potential

O2Zr1
Property Value
Band gap 1.70 eV
E-fermi -5.742 eV
Vacuum level 1.917 eV
VBM -6.127 eV
CBM -4.430 eV
Work function 7.660 eV

Elastic constant

Cij (N/m) xx yy xy
xx 155.978 77.021 -0.000
yy 77.021 155.978 -0.000
xy -0.000 -0.000 39.478
Phonon mode at Γ point (THz)
-6.943
-6.943
-0.008
-0.008
-0.006
10.771
10.771
16.500
19.997

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-668