• Formula : CsMnI3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.19
    b = 8.19
    c = 6.958
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 90
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.698
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron powder diffraction and magnetic measurements on Cs Mn I3,
    Journal of Solid State Chemistry 35, 367 (1980)

Band structure with spin-orbit coupling