Se2Ti1

MatHub2d-1062-Se2Ti1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic
Band gap (PBE) (eV) 0.20
Free energy (eV) -15.267
Free energy / atom (eV) -5.089

Lattice Parameters (basic)

a, b, c (Å): 3.515 3.515 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.633 3.633 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se2Ti1
Property Value
Band gap 0.20 eV
E-fermi -3.143 eV
Vacuum level 1.915 eV
VBM -3.241 eV
CBM -3.042 eV
Work function 5.058 eV
Direct gap No

Density of States (DOS)

Se2Ti1



Vacuum potential

Se2Ti1
Property Value
Band gap 0.20 eV
E-fermi -3.143 eV
Vacuum level 1.915 eV
VBM -3.241 eV
CBM -3.042 eV
Work function 5.058 eV

Elastic constant

Cij (N/m) xx yy xy
xx 55.202 11.677 0.000
yy 11.677 55.202 0.000
xy 0.000 0.000 21.762
Phonon mode at Γ point (THz)
-0.001
-0.001
0.001
2.791
2.791
3.821
3.821
5.371
8.166

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-67