• Formula : H3C4O5
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 13.053
    b = 8.724
    c = 4.878
    α = 90.0
    β = 103.31
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 98
  • Band gap = 4.4946 eV
    Direct Gap = 0.001 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling