S2Ti1

MatHub2d-1028-S2Ti1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.13
Free energy (eV) -16.501
Free energy / atom (eV) -5.500

Lattice Parameters (basic)

a, b, c (Å): 3.345 3.345 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.402 3.402 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Ti1
Property Value
Band gap 1.13 eV
E-fermi -4.241 eV
Vacuum level 2.199 eV
VBM -4.620 eV
CBM -3.490 eV
Work function 6.440 eV
Direct gap No

Density of States (DOS)

S2Ti1



Electronic band structure with SOC (PBE+SOC)

S2Ti1
Property Value
Band gap 1.12 eV
E-fermi -4.269 eV
VBM -4.619 eV
CBM -3.498 eV
Free energy (eV) -16.508
Free energy / atom (eV) -5.503

Vacuum potential

S2Ti1
Property Value
Band gap 1.13 eV
E-fermi -4.241 eV
Vacuum level 2.199 eV
VBM -4.620 eV
CBM -3.490 eV
Work function 6.440 eV

Elastic constant

Cij (N/m) xx yy xy
xx 82.760 25.464 0.000
yy 25.464 82.760 0.000
xy 0.000 0.000 28.648
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.001
1.773
1.773
8.240
8.240
10.458
10.604

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-644