• Formula : I
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.1
    b = 4.45
    c = 13.0
    α = 90.0
    β = 109.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.889
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling