• Formula : Zn(PO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.734
    b = 8.889
    c = 4.963
    α = 90.0
    β = 108.49
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 5.08 eV
    Direct Gap = 5.119 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure d'un Polyphosphate de Zinc, Zn (P O~3~)~2~,
    Acta Crystallographica C (39,1983-) 39, 25 (1983)

Band structure with spin-orbit coupling