Co3O8Ti1

MatHub2d-550-Co3O8Ti1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.31
Free energy (eV) -71.345
Free energy / atom (eV) -5.945

Lattice Parameters (basic)

a, b, c (Å): 5.714 5.714 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.775 5.775 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Co3O8Ti1
Property Value
Band gap 1.31 eV
E-fermi -6.264 eV
Vacuum level 1.936 eV
VBM -6.684 eV
CBM -5.378 eV
Work function 8.201 eV
Direct gap No

Density of States (DOS)

Co3O8Ti1



Electronic band structure with SOC (PBE+SOC)

Co3O8Ti1
Property Value
Band gap 0.27 eV
E-fermi -6.143 eV
VBM -6.281 eV
CBM -6.014 eV
Free energy (eV) -67.638
Free energy / atom (eV) -5.636

Vacuum potential

Co3O8Ti1
Property Value
Band gap 1.31 eV
E-fermi -6.264 eV
Vacuum level 1.936 eV
VBM -6.684 eV
CBM -5.378 eV
Work function 8.201 eV

Elastic constant

Cij (N/m) xx yy xy
xx 130.639 34.613 0.000
yy 34.613 130.639 -0.000
xy 0.000 -0.000 48.013
Phonon mode at Γ point (THz)
-2.694
-0.010
-0.010
0.014
3.227
3.227
5.415
5.415
7.183
7.289
8.522
8.522
11.266
11.352
11.352
12.262
12.262
12.424
12.424
12.550
13.095
13.247
13.247
13.406
13.406
13.471
13.970
13.970
15.133
15.888
16.075
16.186
16.186
16.457
16.457
18.442

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28212