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Cu2ZnAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu2ZnAl ribbons oriented in the (1, 0, 0) direction. Cu is bonded in a linear geometry to one Zn and one Al atom. The Cu–Zn bond length is 2.42 Å. The Cu–Al bond length is 2.35 Å. Zn is bonded in a linear geometry to two equivalent Cu atoms. Al is bonded in a linear geometry to two equivalent Cu atoms.
Cu2ZnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All Cu–Zn bond lengths are 2.57 Å. All Cu–Al bond lengths are 2.57 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.