Thermodynamic properties of all reported up to date intermetallic phases in Mg-Pt equilibrium system are presented in this work. Ab-initio method was applied to calculate formation energies, relaxed lattice constants and bulk moduli of the intermetallic compounds. For the first time the consistent set of data for the Mg₆Pt was obtained, including formation energies and bulk moduli. The determined in this study formation energies of intermetallic phases were compared with those available in the literature. In most cases the good agreement was observed. The highest differences between values of formation energies presented in the different work were observed for the MgPt intermetallic compound. The bulk moduli change almost linearly between values of Mg and Pt. The obtained energies of formation will be used in the future thermodynamic optimization of the Mg-Pt system considered as a promising hydrogen storage material.

这项工作介绍了Mg-Pt平衡体系中所有已报道的最新金属间相的热力学性质。从头算方法用于计算金属间化合物的形成能，弛豫晶格常数和体积模量。首次为Mg _6提供一致的数据集获得了Pt，包括形成能和体积模量。在这项研究中确定的金属间相的形成能与文献中提供的相比较。在大多数情况下，观察到良好的一致性。对于MgPt金属间化合物，观察到在不同工作中给出的形成能之间的最大差异。体积模量在Mg和Pt的值之间几乎线性变化。所获得的形成能将用于Mg-Pt系统的未来热力学优化中，该系统被认为是有前途的储氢材料。