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Al2NiPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Al2NiPt ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Al atoms. Both Pt–Al bond lengths are 2.33 Å. Ni is bonded in a linear geometry to two equivalent Al atoms. Both Ni–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one Pt and one Ni atom.
Al2NiPt is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.67 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.53 Å. Al is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ni atoms.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations