In this study, we performed first-principles calculations based on density functional theory to investigate the structure, electronic properties, and elastic and thermodynamic performance of A15-type Mo₃X (X = Si, Ge, and Sn) molybdenum-based compounds. The calculated formation enthalpies indicate that all of these Mo₃X compounds exhibit thermodynamic stability. The electronic properties of Mo₃X, including the band structures, density of states, and electron density difference, indicate that these compounds are metallic. Moreover, the Mo–Mo bonds are covalent whereas the Mo-X bonds are mixed ionic–covalent. The elastic properties of Mo₃X compounds were predicted based on the single-crystal and polycrystal elastic moduli. In addition, the anisotropy of elasticity was determined using the elastic anisotropy indexes, three-dimensional surface constructions, and two-dimensional projections. Finally, we explored the thermodynamic parameters, including the Debye temperatures and minimum thermal conductivities. The order of the minimum thermal conductivity was determined as: Mo₃Si > Mo₃Ge > Mo₃Sn.

在这项研究中，我们基于密度泛函理论进行了第一性原理计算，以研究A15型Mo ₃ X（X = Si，Ge和Sn）钼基化合物的结构，电子性能以及弹性和热力学性能。计算出的形成焓表明所有这些Mo ₃ X化合物均表现出热力学稳定性。Mo ₃ X的电子性质，包括能带结构，态密度和电子密度差，表明这些化合物是金属。此外，Mo-Mo键是共价键，而Mo-X键是离子-共价键。Mo ₃的弹性基于单晶和多晶的弹性模量预测了X个化合物。另外，使用弹性各向异性指数，三维表面构造和二维投影确定弹性各向异性。最后，我们探索了热力学参数，包括德拜温度和最小热导率。最小热导率的顺序确定为：Mo ₃ Si> Mo ₃ Ge> Mo ₃ Sn。