Publication date: Nov 28, 2023
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.
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File name | Size | Description |
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mp_comparison.json.gz
MD5md5:0fd258a43490647f7a8a8e1c6270cce5
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49.0 KiB | A a list of pymatgen `ComputedEntry` containing the results of atomate2 `MPGGARelax` calculations to enable direct comparison with the Materials Project's convex hull (as of 20/11/2023). |
data.csv
MD5md5:f55f59f16bd2be446d7c54e433f725e5
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18.5 KiB | Computed ELF max and stability info for each structure |
raw.tar.gz
MD5md5:ccc0c64b527d8a6ba5eefbeb4c912e57
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328.2 MiB | Additional raw data, including bandstructures and phonon dispersion curves for every structure. |
structures.tar.gz
MD5md5:cc20ae389a4d608767a1f2efd30023a9
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40.4 KiB | CIFs of every structure considered, with the exact structures used for initial ELFCar calculations, as well as by the MP compatibility relaxation (in the corresponding sub-folders). |
scripts.zip
MD5md5:a06ee4e54e27b5d2ec81cc67faf2a97c
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2.9 KiB | A directory containing Python scripts used for the re-relaxation and stability calculations of the structures, alongside a requirements file with the dependencies required for repeating them, as well as the script required to create this archive from the raw data. |
README.txt
MD5md5:8ebb190b9b43d6f574b4c75541ff15be
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1.0 KiB | README |
optimade.yaml
MD5md5:8aae8284e20f59d83d6b00e4cb691ea3
Go to the OPTIMADE API
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1.5 KiB | A config file for the MCloud/OPTIMADE integration that allows ingestion of the data into an OPTIMADE API |
2023.181 (version v1) [This version] | Nov 28, 2023 | DOI10.24435/materialscloud:c8-gy |