• Formula : MgPHO9
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.88
    b = 8.88
    c = 9.1
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.216
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of magnesium phosphite hexahydrate, MgHPO3*6H2O,
    Acta Crystallographica 9, 991 (1956)

Band structure with spin-orbit coupling

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