Pt4S6Tl2

MatHub2d-984-Pt4S6Tl2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -50.772
Free energy / atom (eV) -4.231

Lattice Parameters (basic)

a, b, c (Å): 7.109 7.109 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.099 7.099 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pt4S6Tl2
Property Value
Band gap 1.76 eV
E-fermi -2.830 eV
Vacuum level 1.935 eV
VBM -3.073 eV
CBM -1.309 eV
Work function 4.766 eV
Direct gap No

Density of States (DOS)

Pt4S6Tl2



Electronic band structure with SOC (PBE+SOC)

Pt4S6Tl2
Property Value
Band gap 1.55 eV
E-fermi -2.764 eV
VBM -3.045 eV
CBM -1.497 eV
Free energy (eV) -52.591
Free energy / atom (eV) -4.383

Vacuum potential

Pt4S6Tl2
Property Value
Band gap 1.76 eV
E-fermi -2.830 eV
Vacuum level 1.935 eV
VBM -3.073 eV
CBM -1.309 eV
Work function 4.766 eV

Elastic constant

Cij (N/m) xx yy xy
xx 56.093 15.604 -0.000
yy 15.604 56.093 0.000
xy -0.000 0.000 20.245
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.004
1.064
1.064
1.144
1.144
1.873
1.907
2.253
2.253
3.061
3.061
3.159
3.606
4.001
5.592
5.592
7.994
7.994
8.664
8.664
8.786
8.799
8.799
9.069
9.202
9.518
9.540
9.540
9.676
9.801
9.801
10.219
10.219
10.360

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6358