S2Sn1

MatHub2d-1021-S2Sn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.74
Free energy (eV) -13.581
Free energy / atom (eV) -4.527

Lattice Parameters (basic)

a, b, c (Å): 3.707 3.707 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.649 3.649 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Sn1
Property Value
Band gap 1.74 eV
E-fermi -4.398 eV
Vacuum level 2.165 eV
VBM -4.640 eV
CBM -2.905 eV
Work function 6.563 eV
Direct gap No

Density of States (DOS)

S2Sn1



Electronic band structure with SOC (PBE+SOC)

S2Sn1
Property Value
Band gap 1.74 eV
E-fermi -4.343 eV
VBM -4.643 eV
CBM -2.907 eV
Free energy (eV) -13.626
Free energy / atom (eV) -4.542

Vacuum potential

S2Sn1
Property Value
Band gap 1.74 eV
E-fermi -4.398 eV
Vacuum level 2.165 eV
VBM -4.640 eV
CBM -2.905 eV
Work function 6.563 eV

Elastic constant

Cij (N/m) xx yy xy
xx 75.526 18.033 -0.000
yy 18.033 75.526 -0.000
xy -0.000 -0.000 28.746
Phonon mode at Γ point (THz)
-0.011
-0.011
-0.007
6.051
6.051
6.395
6.395
9.314
10.771

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-56