S1Sn1

MatHub2d-1017-S1Sn1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.25
Free energy (eV) -8.679
Free energy / atom (eV) -4.340

Lattice Parameters (basic)

a, b, c (Å): 3.752 3.752 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.712 3.712 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S1Sn1
Property Value
Band gap 2.25 eV
E-fermi -4.325 eV
Vacuum level 0.910 eV
VBM -4.537 eV
CBM -2.290 eV
Work function 5.235 eV
Direct gap No

Density of States (DOS)

S1Sn1



Electronic band structure with SOC (PBE+SOC)

S1Sn1
Property Value
Band gap 2.23 eV
E-fermi -4.262 eV
VBM -4.510 eV
CBM -2.278 eV
Free energy (eV) -8.726
Free energy / atom (eV) -4.363

Vacuum potential

S1Sn1
Property Value
Band gap 2.25 eV
E-fermi -4.325 eV
Vacuum level 0.910 eV
VBM -4.537 eV
CBM -2.290 eV
Work function 5.235 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.439 7.621 0.000
yy 7.621 29.439 -0.000
xy 0.000 -0.000 10.909
Phonon mode at Γ point (THz)
-0.000
0.001
0.001
6.527
6.527
9.897

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-703