• Formula : MnH2SO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.116
    b = 7.667
    c = 7.92
    α = 90.0
    β = 118.11
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.292
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of kieserite-type compounds. I. Crystal structures of Me(II)SO4*H2O (Me = Mn,Fe,Co,Ni,Zn) Locality: synthetic,
    Neues Jahrbuch fur Mineralogie, Monatshefte 1991, 296 (1991)

Band structure with spin-orbit coupling