• Formula : Na4CaSn6
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.0486
    b = 10.0486
    c = 7.1375
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 260
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.150
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In search of benzene-like Sn6(6-): synthesis of Na4 Ca Sn6 with interconnected cyclohexane-like Sn6(6-),
    Inorganic Chemistry 45, 4478 (2006)

Band structure with spin-orbit coupling