S2Sn1

MatHub2d-1022-S2Sn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.88
Free energy (eV) -12.654
Free energy / atom (eV) -4.218

Lattice Parameters (basic)

a, b, c (Å): 3.610 3.610 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.566 3.566 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Sn1
Property Value
Band gap 0.88 eV
E-fermi -3.816 eV
Vacuum level 2.306 eV
VBM -4.029 eV
CBM -3.154 eV
Work function 6.121 eV
Direct gap No

Density of States (DOS)

S2Sn1



Electronic band structure with SOC (PBE+SOC)

S2Sn1
Property Value
Band gap 0.84 eV
E-fermi -3.740 eV
VBM -4.005 eV
CBM -3.162 eV
Free energy (eV) -12.700
Free energy / atom (eV) -4.233

Vacuum potential

S2Sn1
Property Value
Band gap 0.88 eV
E-fermi -3.816 eV
Vacuum level 2.306 eV
VBM -4.029 eV
CBM -3.154 eV
Work function 6.121 eV

Elastic constant

Cij (N/m) xx yy xy
xx 98.056 25.151 -0.000
yy 25.151 98.056 0.000
xy -0.000 0.000 36.452
Phonon mode at Γ point (THz)
-3.384
-3.384
-0.011
-0.011
-0.001
5.975
5.975
10.555
10.952

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-627