Ru1S2

MatHub2d-1003-Ru1S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -14.861
Free energy / atom (eV) -4.954

Lattice Parameters (basic)

a, b, c (Å): 3.354 3.354 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.361 3.361 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ru1S2
Property Value
Band gap 0.00 eV
E-fermi -3.658 eV
Vacuum level 2.195 eV
VBM -3.779 eV
CBM -3.540 eV
Work function 5.853 eV
Direct gap No

Density of States (DOS)

Ru1S2



Electronic band structure with SOC (PBE+SOC)

Ru1S2
Property Value
Band gap 0.21 eV
E-fermi -3.632 eV
VBM -3.742 eV
CBM -3.532 eV
Free energy (eV) -14.966
Free energy / atom (eV) -4.989

Vacuum potential

Ru1S2
Property Value
Band gap 0.00 eV
E-fermi -3.658 eV
Vacuum level 2.195 eV
VBM -3.779 eV
CBM -3.540 eV
Work function 5.853 eV

Elastic constant

Cij (N/m) xx yy xy
xx 7.572 26.217 0.000
yy 26.217 7.572 -0.000
xy 0.000 -0.000 -9.322
Phonon mode at Γ point (THz)
0.001
0.001
0.001
5.404
5.404
6.353
6.353
6.630
8.388

Other Properties

Property Value
from where c2db-607