• Formula : HCI3
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.83
    b = 6.83
    c = 7.53
    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 = 1.6658 eV
    Direct Gap = 1.794 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling