S1Se1Ti1

MatHub2d-1013-S1Se1Ti1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.03
Free energy (eV) -15.684
Free energy / atom (eV) -5.228

Lattice Parameters (basic)

a, b, c (Å): 3.420 3.420 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.476 3.476 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S1Se1Ti1
Property Value
Band gap 1.03 eV
E-fermi -4.023 eV
Vacuum level 1.940 eV
VBM -4.278 eV
CBM -3.253 eV
Work function 5.963 eV
Direct gap No

Density of States (DOS)

S1Se1Ti1



Electronic band structure with SOC (PBE+SOC)

S1Se1Ti1
Property Value
Band gap 0.94 eV
E-fermi -3.960 eV
VBM -4.211 eV
CBM -3.270 eV
Free energy (eV) -15.708
Free energy / atom (eV) -5.236

Vacuum potential

S1Se1Ti1
Property Value
Band gap 1.03 eV
E-fermi -4.023 eV
Vacuum level 1.940 eV
VBM -4.278 eV
CBM -3.253 eV
Work function 5.963 eV

Elastic constant

Cij (N/m) xx yy xy
xx 75.193 22.990 0.000
yy 22.990 75.193 -0.000
xy 0.000 -0.000 26.102
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.001
2.182
2.182
7.538
7.538
7.766
10.107

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1461