• Formula : Na2Mn3O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.61909
    b = 6.83962
    c = 7.5282
    α = 105.7735
    β = 106.8409
    γ = 111.6316
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 210
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.553
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses, structures, and preliminary electrochemistry of the layered lithium and sodium manganese(IV) oxides, A2 Mn3 O7,
    Chemistry of Materials (1,1989-) 13, 4618 (2001)

Band structure with spin-orbit coupling