Os2S6

MatHub2d-1656-Os2S6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.13
Free energy (eV) -41.586
Free energy / atom (eV) -5.198

Lattice Parameters (basic)

a, b, c (Å): 5.886 3.449 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.794 3.447 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Os2S6
Property Value
Band gap 1.13 eV
E-fermi -1.919 eV
Vacuum level 2.506 eV
VBM -2.217 eV
CBM -1.088 eV
Work function 4.425 eV
Direct gap No

Density of States (DOS)

Os2S6



Electronic band structure with SOC (PBE+SOC)

Os2S6
Property Value
Band gap 1.10 eV
E-fermi -1.942 eV
VBM -2.239 eV
CBM -1.140 eV
Free energy (eV) -42.334
Free energy / atom (eV) -5.292

Vacuum potential

Os2S6
Property Value
Band gap 1.13 eV
E-fermi -1.919 eV
Vacuum level 2.506 eV
VBM -2.217 eV
CBM -1.088 eV
Work function 4.425 eV

Elastic constant

Cij (N/m) xx yy xy
xx 4.531 2.260 -0.000
yy 2.260 116.524 -0.000
xy -0.000 -0.000 2.632
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.001
0.683
1.962
3.148
3.459
4.652
5.808
6.207
7.142
7.535
7.546
7.720
8.067
8.109
8.943
9.091
9.303
9.481
9.978
10.522
15.677
15.694

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1767