• Formula : I
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.57701
    b = 4.55422
    c = 10.18381
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.7424 eV
    Direct Gap = 0.768 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals,
    Critical Reviews in Solid State and Materials Sciences 39, 1 (2014)

Band structure with spin-orbit coupling