Bryan Owens-Baird, Volodymyr Gvozdetskyi, Arka Sarkar, Balaranjan Selvaratnam, Arthur Mar* and Kirill Kovnir*,
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引用次数: 0
摘要
无机固体的特定结构模式往往与其目标物理性质有关。对于 Zintl 相和极性金属间化合物等许多类别的固体来说,晶体结构多种多样,不易预测。根据估计的形成能量,人们提出了可合成潜在热电材料的各种锑化物。通过使用确定的独立性筛选和稀疏算子算法,根据现有的三元相和基于元素特性的特征训练出的机器学习模型,将它们的结构大致分为凝块状、通道状、层状或网络状。通过实验验证,合成了三种新的三元锑化物,并确认它们形成了层状结构:四方RbAlSb2和CsAlSb2,它们与LiBSi2同点但不同型;以及单斜Rb2Al2Sb3,它采用了Na2Al2Sb3型结构。对相关化合物 Cs2In2Sb3 的再研究表明,该化合物具有较低的热导率和 p 型半导体行为。
Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning
Specific structural motifs in inorganic solids are often related to their targeted physical properties. For many classes of solids, such as Zintl phases and polar intermetallics, the crystal structures are diverse and not easy to predict. Various antimonides that are potential thermoelectric materials were proposed to be synthesizable on the basis of their estimated formation energies. Their structures were broadly classified as clathrate, channel, layered, or network through a machine learning model trained on existing ternary phases and features based on elemental properties using the sure independence screening and sparsifying operator algorithm. Through experimental validation, three new ternary antimonides were synthesized and confirmed to form layered structures: tetragonal RbAlSb2 and CsAlSb2, which are isopointal but not isotypic to LiBSi2; and monoclinic Rb2Al2Sb3, which adopts the Na2Al2Sb3-type structure. Reinvestigation of the related compound Cs2In2Sb3 revealed a low thermal conductivity and p-type semiconducting behavior.
期刊介绍:
The journal Chemistry of Materials focuses on publishing original research at the intersection of materials science and chemistry. The studies published in the journal involve chemistry as a prominent component and explore topics such as the design, synthesis, characterization, processing, understanding, and application of functional or potentially functional materials. The journal covers various areas of interest, including inorganic and organic solid-state chemistry, nanomaterials, biomaterials, thin films and polymers, and composite/hybrid materials. The journal particularly seeks papers that highlight the creation or development of innovative materials with novel optical, electrical, magnetic, catalytic, or mechanical properties. It is essential that manuscripts on these topics have a primary focus on the chemistry of materials and represent a significant advancement compared to prior research. Before external reviews are sought, submitted manuscripts undergo a review process by a minimum of two editors to ensure their appropriateness for the journal and the presence of sufficient evidence of a significant advance that will be of broad interest to the materials chemistry community.