Rare earth noble metals compounds have a variety of physical properties, such as heavy fermions, topological, superconductivity, and so on. In this paper, the cohesive energy, mechanical, electrical, and magnetic properties of REAuBi2 (RE=La-Pr, Sm) and the mechanical properties of REAu (RE=La-Pr, Sm) were studied by first-principles calculations. The calculated cohesive energies of REAuBi2 are negative, indicating the stable structures of REAuBi2. The comparison between the mechanical properties of REAuBi2 and REAu, including the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, under ideal conditions is carried out. Electronic density of states, band structure, and phonon spectrum of REAuBi2 are also studied and discussed. LaAuBi2 alloy is in the paramagnetic state, while PrAuBi2 and SmAuBi2 alloys are in antiferromagnetic order obtained by the results of Birch–Murnagha equation fitting of cell volume and energy.
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