C2O2Zr3

MatHub2d-371-C2O2Zr3

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.38
Free energy (eV) -66.195
Free energy / atom (eV) -9.456

Lattice Parameters (basic)

a, b, c (Å): 3.296 3.296 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.305 3.305 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C2O2Zr3
Property Value
Band gap 0.38 eV
E-fermi -1.067 eV
Vacuum level 4.325 eV
VBM -1.257 eV
CBM -0.879 eV
Work function 5.392 eV
Direct gap No

Density of States (DOS)

C2O2Zr3



Electronic band structure with SOC (PBE+SOC)

C2O2Zr3
Property Value
Band gap 0.37 eV
E-fermi -1.070 eV
VBM -1.257 eV
CBM -0.884 eV
Free energy (eV) -66.400
Free energy / atom (eV) -9.486

Vacuum potential

C2O2Zr3
Property Value
Band gap 0.38 eV
E-fermi -1.067 eV
Vacuum level 4.325 eV
VBM -1.257 eV
CBM -0.879 eV
Work function 5.392 eV

Elastic constant

Cij (N/m) xx yy xy
xx 358.023 108.991 -0.000
yy 108.991 358.023 -0.000
xy -0.000 -0.000 124.516
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.005
2.150
2.150
4.359
4.359
4.658
7.430
7.430
8.037
10.486
10.486
14.068
14.068
14.521
14.521
15.092
15.242
18.504
20.794

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1404