• Formula : ZrI3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.25
    b = 7.25
    c = 6.64
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.593
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling