S6Sn2Tl8

MatHub2d-1885-S6Sn2Tl8

Basic properties

Property Value
Space group (90, 'P42_12')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.00
Free energy (eV) -55.573
Free energy / atom (eV) -3.473

Lattice Parameters (basic)

a, b, c (Å): 8.012 8.012 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 8.059 8.059 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

S6Sn2Tl8
Property Value
Band gap 1.00 eV
E-fermi -1.555 eV
Vacuum level 1.997 eV
VBM -1.831 eV
CBM -0.834 eV
Work function 3.553 eV
Direct gap Yes

Density of States (DOS)

S6Sn2Tl8



Vacuum potential

S6Sn2Tl8
Property Value
Band gap 1.00 eV
E-fermi -1.555 eV
Vacuum level 1.997 eV
VBM -1.831 eV
CBM -0.834 eV
Work function 3.553 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.569 24.442 0.000
yy 24.442 30.569 0.000
xy 0.000 0.000 13.696
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6463