Se1Sn1

MatHub2d-1055-Se1Sn1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.18
Free energy (eV) -8.037
Free energy / atom (eV) -4.018

Lattice Parameters (basic)

a, b, c (Å): 3.907 3.907 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.883 3.883 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se1Sn1
Property Value
Band gap 2.18 eV
E-fermi -4.112 eV
Vacuum level 0.938 eV
VBM -4.339 eV
CBM -2.159 eV
Work function 5.050 eV
Direct gap No

Density of States (DOS)

Se1Sn1



Electronic band structure with SOC (PBE+SOC)

Se1Sn1
Property Value
Band gap 2.12 eV
E-fermi -3.996 eV
VBM -4.279 eV
CBM -2.163 eV
Free energy (eV) -8.106
Free energy / atom (eV) -4.053

Vacuum potential

Se1Sn1
Property Value
Band gap 2.18 eV
E-fermi -4.112 eV
Vacuum level 0.938 eV
VBM -4.339 eV
CBM -2.159 eV
Work function 5.050 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.460 6.389 0.000
yy 6.389 25.460 -0.000
xy 0.000 -0.000 9.535
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.003
4.596
4.596
6.813

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-704