• Formula : Mn2As2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.7454
    b = 8.7561
    c = 4.8004
    α = 90.0
    β = 102.723
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.267
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure,
    Acta Crystallographica Section B 66, 603 (2010)

Band structure with spin-orbit coupling