• Formula : Li4RuH6
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.1686
    b = 8.1686
    c = 10.0255
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 68
  • Band gap = 2.2498 eV
    Direct Gap = 2.250 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 638272

Band structure with spin-orbit coupling