• Formula : LiIO3
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : Unknown
  • Structure parameters
    a = 5.4555
    b = 5.4555
    c = 5.126
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 56
  • Band gap = 3.6715 eV
    Direct Gap = 3.741 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 40358

Band structure with spin-orbit coupling