Cl4Sn2

MatHub2d-1428-Cl4Sn2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.89
Free energy (eV) -21.087
Free energy / atom (eV) -3.514

Lattice Parameters (basic)

a, b, c (Å): 8.003 4.213 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.974 4.190 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Sn2
Property Value
Band gap 2.89 eV
E-fermi -5.015 eV
Vacuum level 1.459 eV
VBM -5.242 eV
CBM -2.353 eV
Work function 6.474 eV
Direct gap No

Density of States (DOS)

Cl4Sn2



Electronic band structure with SOC (PBE+SOC)

Cl4Sn2
Property Value
Band gap 2.85 eV
E-fermi -4.979 eV
VBM -5.244 eV
CBM -2.396 eV
Free energy (eV) -21.163
Free energy / atom (eV) -3.527

Vacuum potential

Cl4Sn2
Property Value
Band gap 2.89 eV
E-fermi -5.015 eV
Vacuum level 1.459 eV
VBM -5.242 eV
CBM -2.353 eV
Work function 6.474 eV

Elastic constant

Cij (N/m) xx yy xy
xx 8.739 3.002 -0.000
yy 3.002 13.132 0.000
xy -0.000 0.000 4.142
Phonon mode at Γ point (THz)
-0.261
-0.063
-0.033
1.002
1.052
1.890
1.928
2.512
2.852
2.959
4.011
4.050
4.182
4.692
5.217
5.795
6.622
7.750

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1933