C1O2Zr2

MatHub2d-313-C1O2Zr2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.97
Free energy (eV) -47.359
Free energy / atom (eV) -9.472

Lattice Parameters (basic)

a, b, c (Å): 3.300 3.300 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.309 3.309 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1O2Zr2
Property Value
Band gap 0.97 eV
E-fermi -2.106 eV
Vacuum level 2.917 eV
VBM -2.372 eV
CBM -1.404 eV
Work function 5.023 eV
Direct gap No

Density of States (DOS)

C1O2Zr2



Electronic band structure with SOC (PBE+SOC)

C1O2Zr2
Property Value
Band gap 0.95 eV
E-fermi -2.058 eV
VBM -2.361 eV
CBM -1.413 eV
Free energy (eV) -47.494
Free energy / atom (eV) -9.499

Vacuum potential

C1O2Zr2
Property Value
Band gap 0.97 eV
E-fermi -2.106 eV
Vacuum level 2.917 eV
VBM -2.372 eV
CBM -1.404 eV
Work function 5.023 eV

Elastic constant

Cij (N/m) xx yy xy
xx 264.502 78.657 0.000
yy 78.657 264.502 0.000
xy 0.000 0.000 92.922
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.004
3.253
3.253
6.795
8.062
8.062
12.211
12.211
14.372
14.372
15.117
15.446
20.506

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1351