• Formula : Ba(PO4)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.032
    b = 7.013
    c = 7.202
    α = 109.36
    β = 104.46
    γ = 96.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.505
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure de la forme triclinique du monophosphate acide de baryum _cod_database_code 1007024,
    Acta Crystallographica, Section B 34, 1671 (1978)

Band structure with spin-orbit coupling