• Formula : KP(HO2)2
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.53
    b = 10.44
    c = 6.9
    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 = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.163
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction study of the ferroelectric modification of potassium dihydrogen phosphate Note sample at T = 113 K,
    Physical Review 93, 1120 (1954)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes