• Formula : Ca3(PO4)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.2487
    b = 5.2487
    c = 18.6735
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 88
  • Band gap = 5.5912 eV
    Direct Gap = 5.591 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and crystal chemistry of a dense polymorph of tricalcium phosphate Ca3(PO4)2: a host to accommodate large lithophile elements in the Earth's mantle,
    Physics and Chemistry of Minerals 15, 125 (1987)

Band structure with spin-orbit coupling