Won Jongbum, Kim Taeyoung, Lee Minwoo, Davies Daniel W, Lee Giyeok, Walsh Aron, Soon Aloysius, Kim Jong-Young, Shim Wooyoung
Department of Materials Science and Engineering, Yonsei University, Seoul, Korea.
Center for Multi-Dimensional Materials, Yonsei University, Seoul, Korea.
Nat Commun. 2025 Jul 1;16(1):5634. doi: 10.1038/s41467-025-60739-9.
Predicting the stability of ternary compounds poses a significant challenge due to the complex interplay of atomic features. Existing approaches often struggle to integrate these parameters into a unified framework, particularly for cation-eutaxy ABX ternary systems, where subtle compositional and bonding interactions govern the dimensionality and stability of III‒V networks. To address this challenge, we developed a phenomenological model that combines electronegativity, ionic size, and charge to predict the stability and classify cation-eutaxy structures within [A‒III‒V] chemical systems. Our model introduces stoichiometry-weighted descriptors to evaluate the relative covalent nature of III‒V and A‒V bonds, bridging gaps left by traditional methodologies. Validation through computational high-throughput screening and the Materials Project database demonstrated its accuracy, successfully classifying 35 known cation-eutaxy ABX compounds and identifying 9 previously unreported candidates. As predicted by the model, experimental synthesis of KInP and NaInAs confirmed the feasibility and predictive reliability of the proposed framework. While further refinements are needed, this study highlights the potential of integrating intuitive atomic features into a model for predicting cation-eutaxy ternary stability, which could lead to novel layered materials.
由于原子特征之间复杂的相互作用，预测三元化合物的稳定性是一项重大挑战。现有方法往往难以将这些参数整合到一个统一的框架中，特别是对于阳离子共熔ABX三元体系，其中微妙的成分和键合相互作用决定了III-V族网络的维度和稳定性。为应对这一挑战，我们开发了一种唯象模型，该模型结合了电负性、离子大小和电荷来预测[A-III-V]化学体系中阳离子共熔结构的稳定性并进行分类。我们的模型引入了化学计量加权描述符来评估III-V族和A-V键的相对共价性质，弥补了传统方法留下的空白。通过计算高通量筛选和材料项目数据库进行的验证证明了其准确性，成功地对35种已知的阳离子共熔ABX化合物进行了分类，并识别出9种先前未报道的候选物。正如模型所预测的那样，KInP和NaInAs的实验合成证实了所提出框架的可行性和预测可靠性。虽然还需要进一步完善，但这项研究突出了将直观的原子特征整合到预测阳离子共熔三元稳定性模型中的潜力，这可能会带来新型层状材料。
