The cubic mixed halide perovskite dataset
收藏科学数据银行2022-04-22 更新2026-04-23 收录
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https://www.scidb.cn/en/detail?dataSetId=a481884c7f3745b1a89377644df6722f
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资源简介：
The data related to the article "Evaluation of performance of machine learning methods in mining structure-property data of halide perovskite materials" was published in the journal of Chinese Physics B. It contains two Excel files(Formation energy/Bandgap), which are described below: The calculated crystallographic and bandgap of cubic halide perovskites was studied by machine learning method in the article. And We calculated and collected 72 dimensional features that describe perovskite properties, including atomic radius, ionic radius, ionization energy, electron affinity, electronegativity, atomic number, atomic mass, HOMO, LUMO, LUMO-HOMO, mean value of B-X bond length, standard deviation of B-X bond length, coefficient of variation of B-X bond length, tolerance factor, octahedral factor, and their combined features.
提供机构：
Ruoting Zhao; Bangyu Xing; Yuhao Fu; Huimin Mu; Lijun Zhang
创建时间：
2022-03-22
