• Formula : MnPH2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.912
    b = 7.47
    c = 7.357
    α = 90.0
    β = 112.3
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.579
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of MnPO4*H2O by synchrotron X-ray powder diffraction Locality: synthetic,
    Inorganic Chemistry 26, 3544 (1987)

Band structure with spin-orbit coupling