O6Zr2

MatHub2d-1653-O6Zr2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.41
Free energy (eV) -66.012
Free energy / atom (eV) -8.252

Lattice Parameters (basic)

a, b, c (Å): 3.247 4.104 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.262 4.110 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O6Zr2
Property Value
Band gap 3.41 eV
E-fermi -4.470 eV
Vacuum level 2.755 eV
VBM -4.851 eV
CBM -1.440 eV
Work function 7.226 eV
Direct gap No

Density of States (DOS)

O6Zr2



Electronic band structure with SOC (PBE+SOC)

O6Zr2
Property Value
Band gap 3.41 eV
E-fermi -4.447 eV
VBM -4.855 eV
CBM -1.445 eV
Free energy (eV) -66.146
Free energy / atom (eV) -8.268

Vacuum potential

O6Zr2
Property Value
Band gap 3.41 eV
E-fermi -4.470 eV
Vacuum level 2.755 eV
VBM -4.851 eV
CBM -1.440 eV
Work function 7.226 eV

Elastic constant

Cij (N/m) xx yy xy
xx 233.325 42.420 0.000
yy 42.420 124.689 -0.000
xy 0.000 -0.000 52.332
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 226.59 120.18 6.84 -2.97 -10.39 -22.88
electron 5.36 2.49 18.45 290.41

Other Properties

Property Value
from where c2db-1813