Ru2S6

MatHub2d-1683-Ru2S6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.91
Free energy (eV) -37.875
Free energy / atom (eV) -4.734

Lattice Parameters (basic)

a, b, c (Å): 6.986 3.419 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.940 3.411 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ru2S6
Property Value
Band gap 0.91 eV
E-fermi -2.426 eV
Vacuum level 2.282 eV
VBM -2.654 eV
CBM -1.745 eV
Work function 4.708 eV
Direct gap No

Density of States (DOS)

Ru2S6



Electronic band structure with SOC (PBE+SOC)

Ru2S6
Property Value
Band gap 0.90 eV
E-fermi -2.414 eV
VBM -2.656 eV
CBM -1.753 eV
Free energy (eV) -38.165
Free energy / atom (eV) -4.771

Vacuum potential

Ru2S6
Property Value
Band gap 0.91 eV
E-fermi -2.426 eV
Vacuum level 2.282 eV
VBM -2.654 eV
CBM -1.745 eV
Work function 4.708 eV

Elastic constant

Cij (N/m) xx yy xy
xx 5.051 0.768 0.000
yy 0.768 80.761 -0.000
xy 0.000 -0.000 5.174
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.002
0.587
2.310
2.994
3.186
5.180
5.745
6.064
6.856
6.988
7.599
7.696
7.762
8.429
8.821
9.298
9.371
9.442
9.477
10.523
16.353
16.398

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1788