O6Ti2

MatHub2d-1650-O6Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.92
Free energy (eV) -56.246
Free energy / atom (eV) -7.031

Lattice Parameters (basic)

a, b, c (Å): 2.956 3.999 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.011 4.014 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O6Ti2
Property Value
Band gap 2.92 eV
E-fermi -4.832 eV
Vacuum level 2.595 eV
VBM -5.267 eV
CBM -2.351 eV
Work function 7.428 eV
Direct gap No

Density of States (DOS)

O6Ti2



Electronic band structure with SOC (PBE+SOC)

O6Ti2
Property Value
Band gap 2.91 eV
E-fermi -5.017 eV
VBM -5.282 eV
CBM -2.371 eV
Free energy (eV) -56.256
Free energy / atom (eV) -7.032

Vacuum potential

O6Ti2
Property Value
Band gap 2.92 eV
E-fermi -4.832 eV
Vacuum level 2.595 eV
VBM -5.267 eV
CBM -2.351 eV
Work function 7.428 eV

Elastic constant

Cij (N/m) xx yy xy
xx 236.135 41.317 -0.000
yy 41.317 118.156 -0.000
xy -0.000 -0.000 62.686
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1798