Automated Author Profile

Zheng, Ruiheng

State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China.

Current S-Index

2.4

Sum of Dataset Indices for all datasets

Average Dataset Index per Dataset

1.2

Average Dataset Index per dataset

Total Datasets

2

Total datasets for this author

Average FAIR Score

88.5%

Average FAIR Score per dataset

Total Citations

3

Total citations to the author's datasets

Total Mentions

0

Total mentions of the author's datasets

S-Index Interpretation

S-Index Over Time

Cumulative Citations Over Time

Cumulative Mentions Over Time

Datasets

Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diverse anionic electron densities

This study combines machine learning (ML) and high-throughput calculations to uncover new ternary electrides in the A₂BC₂ family of compounds with the P4/mbm space group. Starting from a library of 214 known A₂BC₂ phases, density-functional theory calculations were used to compute the maximum value of the electron localization function, indicating that 42 are potential electrides. A model was then trained on this dataset and used to predict the electride behaviour of 14,437 hypothetical compounds generated by structural prototyping. Then, the stability and electride features of the 1254 electride candidates predicted by the model were carefully checked by high-throughput calculations.

Authors

  • Wang, Zhiqi ;
  • Gong, Yutong ;
  • Evans, Matthew L. ;
  • Yan, Yujing ;
  • Wang, Shiyao ;
  • Miao, Nanxi ;
  • Zheng, Ruiheng ;
  • Rignanese, Gian-Marco ;
  • Wang, Junjie
2 Citations0 Mentions88% FAIR1.4 Dataset Index
10.24435/materialscloud:c8-gy2023

Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diverse anionic electron densities

This study combines machine learning (ML) and high-throughput calculations to uncover new ternary electrides in the A₂BC₂ family of compounds with the P4/mbm space group. Starting from a library of 214 known A₂BC₂ phases, density-functional theory calculations were used to compute the maximum value of the electron localization function, indicating that 42 are potential electrides. A model was then trained on this dataset and used to predict the electride behaviour of 14,437 hypothetical compounds generated by structural prototyping. Then, the stability and electride features of the 1254 electride candidates predicted by the model were carefully checked by high-throughput calculations.

Authors

  • Wang, Zhiqi ;
  • Gong, Yutong ;
  • Evans, Matthew L. ;
  • Yan, Yujing ;
  • Wang, Shiyao ;
  • Miao, Nanxi ;
  • Zheng, Ruiheng ;
  • Rignanese, Gian-Marco ;
  • Wang, Junjie
1 Citation0 Mentions88% FAIR1.0 Dataset Index
10.24435/materialscloud:zt-z42023