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HoFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Ho–Fe bond lengths are 3.00 Å. Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å.
HoFe2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.99–3.03 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to six equivalent Ho and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Ho and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra.