Se2Ti1

MatHub2d-1063-Se2Ti1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.05
Free energy (eV) -14.838
Free energy / atom (eV) -4.946

Lattice Parameters (basic)

a, b, c (Å): 3.495 3.495 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.556 3.556 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se2Ti1
Property Value
Band gap 1.05 eV
E-fermi -3.979 eV
Vacuum level 2.038 eV
VBM -4.216 eV
CBM -3.169 eV
Work function 6.017 eV
Direct gap No

Density of States (DOS)

Se2Ti1



Electronic band structure with SOC (PBE+SOC)

Se2Ti1
Property Value
Band gap 0.98 eV
E-fermi -3.917 eV
VBM -4.152 eV
CBM -3.176 eV
Free energy (eV) -14.886
Free energy / atom (eV) -4.962

Vacuum potential

Se2Ti1
Property Value
Band gap 1.05 eV
E-fermi -3.979 eV
Vacuum level 2.038 eV
VBM -4.216 eV
CBM -3.169 eV
Work function 6.017 eV

Elastic constant

Cij (N/m) xx yy xy
xx 68.341 21.400 -0.000
yy 21.400 68.341 -0.000
xy -0.000 -0.000 23.470
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
1.585
1.585
6.128
6.456
6.456
8.361

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-646