Ru1Se2

MatHub2d-1005-Ru1Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -13.451
Free energy / atom (eV) -4.484

Lattice Parameters (basic)

a, b, c (Å): 3.476 3.476 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.524 3.524 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ru1Se2
Property Value
Band gap 0.00 eV
E-fermi -2.945 eV
Vacuum level 2.208 eV
VBM -3.047 eV
CBM -2.849 eV
Work function 5.153 eV
Direct gap No

Density of States (DOS)

Ru1Se2



Electronic band structure with SOC (PBE+SOC)

Ru1Se2
Property Value
Band gap 0.00 eV
E-fermi -3.184 eV
VBM -3.184 eV
CBM -3.183 eV
Free energy (eV) -13.665
Free energy / atom (eV) -4.555

Vacuum potential

Ru1Se2
Property Value
Band gap 0.00 eV
E-fermi -2.945 eV
Vacuum level 2.208 eV
VBM -3.047 eV
CBM -2.849 eV
Work function 5.153 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.524 14.994 0.000
yy 14.994 15.524 0.000
xy 0.000 0.000 0.265
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.001
3.166
3.166
4.001
4.001
4.715
5.094

Other Properties

Property Value
from where c2db-609