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HfMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfMnIr2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ir atoms. Both Hf–Ir bond lengths are 2.26 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.48 Å. Ir is bonded in a linear geometry to one Hf and one Mn atom.
HfMnIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.75 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.75 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Mn atoms.