C1Hf2O2

MatHub2d-298-C1Hf2O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.02
Free energy (eV) -50.668
Free energy / atom (eV) -10.134

Lattice Parameters (basic)

a, b, c (Å): 3.277 3.277 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.266 3.266 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1Hf2O2
Property Value
Band gap 1.02 eV
E-fermi -2.734 eV
Vacuum level 2.259 eV
VBM -3.026 eV
CBM -2.001 eV
Work function 4.993 eV
Direct gap No

Density of States (DOS)

C1Hf2O2



Electronic band structure with SOC (PBE+SOC)

C1Hf2O2
Property Value
Band gap 0.98 eV
E-fermi -2.746 eV
VBM -3.008 eV
CBM -2.029 eV
Free energy (eV) -51.939
Free energy / atom (eV) -10.388

Vacuum potential

C1Hf2O2
Property Value
Band gap 1.02 eV
E-fermi -2.734 eV
Vacuum level 2.259 eV
VBM -3.026 eV
CBM -2.001 eV
Work function 4.993 eV

Elastic constant

Cij (N/m) xx yy xy
xx 287.244 76.605 -0.000
yy 76.605 287.244 0.000
xy -0.000 0.000 105.319
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.002
2.497
2.497
5.286
8.482
8.482
12.679
12.679
15.199
15.307
15.307
15.411
21.448

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1364