• Formula : NaH3SO5
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.799
    b = 7.79
    c = 8.23
    α = 90.0
    β = 119.95
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 96
  • Band gap = 5.3572 eV
    Direct Gap = 5.366 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of NaHSO4H2O,
    Acta Chemica Scandinavica 25, 3213 (1971)

Band structure with spin-orbit coupling