Electronic structure and bonding analysis of three isostructural intermetallic compounds {A₃Pd₅ (A = Mg, Al, Ga)} are presented using first principles density functional theory. In a fully ordered metallic framework, covalent, localized and directional heteroatomic bonds, which are formed by s-d/sp-d type hybridization, drives the atomic ordering and provides exceptional stability.

中文翻译：

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A3Pd5（A = Mg，Al，Ga）的位点偏好，原子有序，电子结构和化学键合：第一个原理研究

使用第一原理密度泛函理论介绍了三种同构金属间化合物{A ₃ Pd ₅（A = Mg，Al，Ga）}的电子结构和键合分析。在完全有序的金属框架中，由s -d / sp-d型杂化形成的共价，局部和方向性杂原子键驱动原子有序并提供出色的稳定性。