The terrestrial abundance anomalies of helium and xenon suggest the presence of deep-Earth reservoirs of these elements, which has led to great interest in searching for materials that can host these usually unreactive elements. Here, using an advanced crystal structure search approach in conjunction with first-principles calculations, we show that several Xe/He-bearing iron halides are thermodynamically stable in a broad region of P–T phase space below 60 GPa. Our results present a compelling case for sequestration of He and Xe in the early Earth and may suggest their much wider distribution in the present Earth than previously believed. These findings offer insights into key material-based and physical mechanisms for elucidating major geological phenomena.

中文翻译：

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早期地球通过卤化铁化合物封存氦和氙

氦和氙的陆地丰度异常表明地球深部存在这些元素的储库，这引起了人们对寻找能够容纳这些通常不活泼元素的材料的极大兴趣。在这里，利用先进的晶体结构搜索方法结合第一性原理计算，我们证明了几种含 Xe/He 的铁卤化物在低于 60 GPa 的 P-T 相空间的广阔区域中是热力学稳定的。我们的研究结果为早期地球中氦和氙的封存提供了令人信服的案例，并可能表明它们在当今地球上的分布比以前认为的要广泛得多。这些发现为阐明主要地质现象提供了对关键材料和物理机制的见解。