S2Ti1

MatHub2d-1027-S2Ti1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.70
Free energy (eV) -17.051
Free energy / atom (eV) -5.684

Lattice Parameters (basic)

a, b, c (Å): 3.391 3.391 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.477 3.477 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Ti1
Property Value
Band gap 0.70 eV
E-fermi -3.561 eV
Vacuum level 1.976 eV
VBM -3.852 eV
CBM -3.149 eV
Work function 5.537 eV
Direct gap No

Density of States (DOS)

S2Ti1



Vacuum potential

S2Ti1
Property Value
Band gap 0.70 eV
E-fermi -3.561 eV
Vacuum level 1.976 eV
VBM -3.852 eV
CBM -3.149 eV
Work function 5.537 eV

Elastic constant

Cij (N/m) xx yy xy
xx 70.755 14.196 -0.000
yy 14.196 70.755 -0.000
xy -0.000 -0.000 28.279
Phonon mode at Γ point (THz)
-0.022
-0.022
-0.004
2.436
2.436
6.686
6.686
9.174
10.571

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-66