• Formula : LiIO3
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.4039
    b = 5.8539
    c = 5.2915
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 2.9993 eV
    Direct Gap = 3.003 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron structure refinement of gamma- and beta-lithium: Comparison between alpha, gamma, and beta phases,
    Journal of Solid State Chemistry 56, 133 (1985)

Band structure with spin-orbit coupling