• Formula : Mn2CuO4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.31
    b = 8.31
    c = 8.31
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.868
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Distribution of metal ions in transition metal manganites A Mn2 O4 A= Co, Ni, Cu, or Zn,
    Physica Status Solidi, Sectio A: Applied Research 69, 15 (1982)

Band structure with spin-orbit coupling