• Formula : MnO2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.388
    b = 4.388
    c = 2.865
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.783
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of the modifications of manganese oxide,
    Izvestiya Akademii Nauk SSSR 15, 179 (1951)

Band structure with spin-orbit coupling