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Hf2CoCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2CoCu ribbons oriented in the (0, 1, 0) direction. Hf is bonded in a linear geometry to one Co and one Cu atom. The Hf–Co bond length is 2.15 Å. The Hf–Cu bond length is 2.67 Å. Co is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.
Hf2CoCu 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 four equivalent Co and four equivalent Cu atoms. All Hf–Co bond lengths are 2.76 Å. All Hf–Cu bond lengths are 2.76 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.