Cl2Sn1

MatHub2d-445-Cl2Sn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.38
Free energy (eV) -10.474
Free energy / atom (eV) -3.491

Lattice Parameters (basic)

a, b, c (Å): 4.284 4.284 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.256 4.256 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Sn1
Property Value
Band gap 2.38 eV
E-fermi -4.838 eV
Vacuum level 1.590 eV
VBM -5.069 eV
CBM -2.685 eV
Work function 6.428 eV
Direct gap No

Density of States (DOS)

Cl2Sn1



Electronic band structure with SOC (PBE+SOC)

Cl2Sn1
Property Value
Band gap 2.34 eV
E-fermi -4.760 eV
VBM -5.070 eV
CBM -2.728 eV
Free energy (eV) -10.510
Free energy / atom (eV) -3.503

Vacuum potential

Cl2Sn1
Property Value
Band gap 2.38 eV
E-fermi -4.838 eV
Vacuum level 1.590 eV
VBM -5.069 eV
CBM -2.685 eV
Work function 6.428 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.403 4.944 0.000
yy 4.944 17.403 0.000
xy 0.000 0.000 6.229
Phonon mode at Γ point (THz)
-0.032
-0.032
0.001
1.571
1.571
4.275
4.275
5.061
5.953

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-936