• Formula : CsVBr3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.57
    b = 7.57
    c = 6.32
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.745
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnetic Order in A V X3 (A=Rb, Cs,(C D3)4 N; X=Cl, Br,I): A Neutron Diffraction Study,
    Journal of Solid State Chemistry 56, 343 (1985)

Band structure with spin-orbit coupling