Pt2S6

MatHub2d-1665-Pt2S6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.42
Free energy (eV) -33.878
Free energy / atom (eV) -4.235

Lattice Parameters (basic)

a, b, c (Å): 5.738 3.584 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.708 3.568 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pt2S6
Property Value
Band gap 0.42 eV
E-fermi -2.061 eV
Vacuum level 2.705 eV
VBM -2.274 eV
CBM -1.855 eV
Work function 4.766 eV
Direct gap No

Density of States (DOS)

Pt2S6



Electronic band structure with SOC (PBE+SOC)

Pt2S6
Property Value
Band gap 0.41 eV
E-fermi -2.070 eV
VBM -2.274 eV
CBM -1.861 eV
Free energy (eV) -34.539
Free energy / atom (eV) -4.317

Vacuum potential

Pt2S6
Property Value
Band gap 0.42 eV
E-fermi -2.061 eV
Vacuum level 2.705 eV
VBM -2.274 eV
CBM -1.855 eV
Work function 4.766 eV

Elastic constant

Cij (N/m) xx yy xy
xx 55.378 10.370 0.000
yy 10.370 116.055 0.000
xy 0.000 0.000 18.291
Phonon mode at Γ point (THz)
-0.011
-0.004
-0.003
0.231
0.335
0.574
2.737
2.820
3.944
3.962
6.261
6.286
7.612
7.620
8.416
8.438
9.724
9.776
10.823
10.837
11.204
11.317
15.135
15.143

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1776