Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
Sci Data. 2017 Oct 17;4:170153. doi: 10.1038/sdata.2017.153.
ABO perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. The dataset thus opens avenues for future use, including materials discovery in many research-active areas.
ABO 钙钛矿是一类氧化物材料，可应用于多种领域，包括固体氧化物燃料电池、压电、铁电和水分解等。由于其在阳离子取代方面的显著稳定性，有望发现新的化合物来满足此类应用。在这项工作中，我们提供了一个详尽的数据集，包含了 5329 种立方和畸变钙钛矿的形成能，这些数据是通过第一性原理密度泛函理论计算得到的。除了形成能，还公开了其他一些附加属性，如氧化态、带隙、氧空位形成能，以及相对于开放量子材料数据库中所有相的热力学稳定性。这个广泛的晶体结构类型数据集包含了 395 种被预测为热力学稳定的钙钛矿，其中许多尚未被实验报道，因此代表了理论预测。该数据集为未来的应用开辟了途径，包括在许多活跃研究领域的材料发现。
