• Formula : Cs3MnBr5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.596
    b = 9.596
    c = 15.57
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 154
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.184
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and crystal structures of some compounds of the A3 B X5 type (A= Cs, Tl, NH4, B= Mn, Fe, Co, X= Cl, Br),
    Israel Journal of Chemistry 11, 749 (1973)

Band structure with spin-orbit coupling