• Formula : Ca3Mn2O7
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.6957
    b = 3.6957
    c = 19.4873
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.968
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    La-doping and external pressure effects on the crystal structure of layered perovskite-like manganate Ca3 Mn2 O7,
    Physica Status Solidi, Sectio A: Applied Research 194, 159 (2002)

Band structure with spin-orbit coupling