• Formula : Ag3PO4
  • Space Group : P-43n (218)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.995
    b = 5.995
    c = 5.995
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.108 eV
    Metallicity = 0.029
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Silver Phosphate,
    Journal of Chemical Physics 4, 316 (1936)

Band structure with spin-orbit coupling

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