• Formula : K2Sr(PO3)4
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.445
    b = 7.445
    c = 10.17
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 120
  • Band gap = 5.7815 eV
    Direct Gap = 5.822 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline du tetrametaphosphate de strontium-potassium: Sr K2 (P O3)4,
    Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 90, 293 (1967)

Band structure with spin-orbit coupling