• Formula : KPH2SO3
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.549
    b = 6.317
    c = 5.894
    α = 90.0
    β = 109.13
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 40
  • Band gap = 4.6809 eV
    Direct Gap = 4.776 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75217

Band structure with spin-orbit coupling