• Formula : KP(HO)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.3131
    b = 7.2952
    c = 7.1814
    α = 90.0
    β = 116.205
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 56
  • Band gap = 5.351 eV
    Direct Gap = 5.351 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The alkali hypophosphites KH~2~PO~2~, RbH~2~PO~2~ and CsH~2~PO~2~,
    Acta Crystallographica Section C 60, i53 (2004)

Band structure with spin-orbit coupling