Inspired by the successful synthesis of alkaline-earth-metals-based electrides [Ca₂₄Al₂₈O₆₄]⁴⁺(e^–)₄ (C12A7:e^–) and [Ca₂N]⁺:e^– and high-throughput database screening results, we explore the potential for new electrides to emerge in the Sr–P system through a research approach combining ab initio evolutionary structure searches and experimental validation. Through employing an extensive evolutionary structure search and first-principles calculations, we first predict the new structures of a series of strontium phosphides: Sr₅P₃, Sr₈P₅, Sr₃P₂ and Sr₄P₃. Of these structures, we identify Sr₅P₃ and Sr₈P₅ as being potential electrides with quasi-one-dimensional (1D) and zero-dimensional (0D) character, respectively. Following these theoretical results, we present the successful synthesis of the new compound Sr₅P₃ and the experimental confirmation of its structure. Although density functional calculations with the generalized gradient approximation predict Sr₅P₃ to be a metal, electrical conductivity measurement reveal semiconducting properties characterized by a distinct band gap, which indicates that the newly synthesized Sr₅P₃ is an ideal one-dimensional electride with the half-filled band by unpaired electrons. In addition to presenting the novel electride Sr₅P₃, we discuss the implications of its semiconducting nature for 1D electrides in general and propose a mechanism for the formation of electrides with an orbital level diagram based on first-principles calculations.

中文翻译：

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稳定的磷酸锶基电极的探索：理论结构预测和实验验证

受成功合成基于碱土金属的驻极体[Ca ₂₄ Al ₂₈ O ₆₄ ] ⁴⁺（e ^–）₄（C12A7：e ^–）和[Ca ₂ N] ⁺：e ^–以及高通量数据库的启发筛选结果后，我们通过结合从头算进化结构搜索和实验验证的研究方法，探索了新的候选物在Sr-P系统中出现的可能性。通过广泛的进化结构搜索和第一性原理计算，我们首先预测一系列锶锶的新结构：Sr ₅ P ₃，Sr₈ P ₅，Sr ₃ P ₂和Sr ₄ P ₃。在这些结构中，我们将Sr ₅ P ₃和Sr ₈ P _5分别识别为具有准一维（1D）和零维（0D）特征的潜在电子。根据这些理论结果，我们介绍了新化合物Sr ₅ P ₃的成功合成及其结构的实验证实。尽管使用广义梯度近似进行密度泛函计算可预测Sr ₅ P ₃作为一种金属，电导率测量显示出具有明显带隙的半导体特性，这表明新合成的Sr ₅ P ₃是具有不成对电子的半填充带的理想一维电子。除了介绍新颖的Sr ₅ P ₃电子外，我们还将讨论其半导体性质对一维电子的一般意义，并根据第一性原理计算，通过轨道能级图提出形成电子的机制。