• Formula : Li2MnO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.928
    b = 8.533
    c = 9.604
    α = 90.0
    β = 99.5
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.058 eV
    Metallicity = 0.199
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling