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MgLaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLaAu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.86 Å. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.85 Å. Au is bonded in a linear geometry to one Mg and one La atom.
MgLaAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 3.12 Å. La is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All La–Au bond lengths are 3.12 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent La atoms.
MgLaAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.87 Å) and two longer (3.05 Å) Mg–Au bond lengths. La is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.21 Å) and one longer (3.23 Å) La–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent La atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent La atoms.