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Figure 1
(a) The Y-type1, Y-type2 and Y-type3 crystal structures of the ordered PdMnTiAl Heusler alloys. The grey, blue, cyan and red spheres represent the elements Pd, Ti, Mn and Al occupying the positions A (0, 0, 0), B ([{1\over 4}, {1\over 4}, {1\over 4}]), C ([{1\over 2}, {1\over 2}, {1\over 2}]) and D ([{3\over 4}, {3\over 4}, {3\over 4}]), respectively. (b) The total energies per formula unit for different lattice parameters are obtained from geometry optimization using AkaiKKR (open symbols) and VASP (filled symbols).

IUCrJ
Volume 4| Part 4| July 2017| Pages 506-511
ISSN: 2052-2525
https://doi.org/10.1107/S205225251700745X