• Formula : KP(HO2)2
  • Space Group : I-42d (122)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.43
    b = 7.43
    c = 6.97
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 80
  • Band gap = 5.5574 eV
    Direct Gap = 5.568 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A quantitative X-ray Analysis of the Structure of Potassium Dihydrogen Phosphate (K H~2~ P O~4~),
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 74, 306 (1930)

Band structure with spin-orbit coupling