• Formula : CsMn(CN)3
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.60605
    b = 10.60605
    c = 10.60605
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.649
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Anomalous Non-Prussian Blue Structures and Magnetic Ordering of K2MnII[MnII(CN)6] and Rb2MnII[MnII(CN)6],
    Inorganic Chemistry 49, 1524 (2010)

Band structure with spin-orbit coupling