Se6Ti2

MatHub2d-1706-Se6Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.14
Free energy (eV) -37.029
Free energy / atom (eV) -4.629

Lattice Parameters (basic)

a, b, c (Å): 3.562 5.351 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.623 5.415 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Se6Ti2
Property Value
Band gap 0.14 eV
E-fermi -1.894 eV
Vacuum level 2.844 eV
VBM -1.956 eV
CBM -1.817 eV
Work function 4.738 eV
Direct gap No

Density of States (DOS)

Se6Ti2



Electronic band structure with SOC (PBE+SOC)

Se6Ti2
Property Value
Band gap 0.09 eV
E-fermi -1.881 eV
VBM -1.921 eV
CBM -1.829 eV
Free energy (eV) -37.163
Free energy / atom (eV) -4.645

Vacuum potential

Se6Ti2
Property Value
Band gap 0.14 eV
E-fermi -1.894 eV
Vacuum level 2.844 eV
VBM -1.956 eV
CBM -1.817 eV
Work function 4.738 eV

Elastic constant

Cij (N/m) xx yy xy
xx 97.179 7.874 -0.000
yy 7.874 64.182 -0.000
xy -0.000 -0.000 9.226
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-1800