• Formula : Ba(Mo3S4)2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.6441
    b = 6.6441
    c = 6.6441
    α = 88.562
    β = 88.562
    γ = 88.562
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.036 eV
    Metallicity = 0.438
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural phase transitions in Chevrel phases containing divalent metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8 at low temperature Sample: T = 177 K,
    Acta Crystallographica, Section C 46, 181 (1990)

Band structure with spin-orbit coupling