• Formula : Ba3(LiAs)4
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.7034
    b = 7.1735
    c = 15.643
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.021
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium barium arsenide, Li~4~Ba~3~As~4~, containing isolated As^3-^ and As~2~^4-^ anions,
    Acta Crystallographica Section C 55, 1199 (1999)

Band structure with spin-orbit coupling