The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

材料稳定性问题对于凝聚态物理和材料科学中系统性能的任何分析都至关重要。评估化学稳定性（即化学计量在某些化学环境下是否会持续存在）以及选择结构（即化学计量将采用哪种晶体结构）的能力对于预测材料的合成，反应性和性能至关重要。在这里，我们证明密度泛函理论（具有最近开发的强约束和适当规范的（SCAN）泛函）已经发展到可以可靠，有效地预测主族化合物和过渡金属化合物的稳定性问题的两个方面的程度。有所改善，但仍然是一个挑战。