• Formula : LiAsO3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.808
    b = 4.808
    c = 14.21
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 52
  • Band gap = 4.0057 eV
    Direct Gap = 4.210 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline d'une nouvelle variete polymorphique de Li As O3,
    Journal of Solid State Chemistry 78, 126 (1989)

Band structure with spin-orbit coupling