Cl2Sn1

MatHub2d-446-Cl2Sn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.76
Free energy (eV) -10.173
Free energy / atom (eV) -3.391

Lattice Parameters (basic)

a, b, c (Å): 4.086 4.086 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.058 4.058 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Sn1
Property Value
Band gap 2.76 eV
E-fermi -4.992 eV
Vacuum level 1.806 eV
VBM -5.313 eV
CBM -2.555 eV
Work function 6.798 eV
Direct gap No

Density of States (DOS)

Cl2Sn1



Electronic band structure with SOC (PBE+SOC)

Cl2Sn1
Property Value
Band gap 2.70 eV
E-fermi -5.010 eV
VBM -5.286 eV
CBM -2.583 eV
Free energy (eV) -10.210
Free energy / atom (eV) -3.403

Vacuum potential

Cl2Sn1
Property Value
Band gap 2.76 eV
E-fermi -4.992 eV
Vacuum level 1.806 eV
VBM -5.313 eV
CBM -2.555 eV
Work function 6.798 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.101 18.229 -0.000
yy 18.229 15.101 -0.000
xy -0.000 -0.000 -1.564
Phonon mode at Γ point (THz)
-0.002
-0.002
0.002
2.453
2.453
2.811
2.811
6.211
6.800

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1060