Dataset
calcium_ferrites_as_cathodes_ca4fe9o17
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| Name | calcium_ferrites_as_cathodes_ca4fe9o17 |
|---|---|
| Extended ID | calcium_ferrites_as_cathodes_ca4fe9o17__Dompablo-Casals__DS_w59koijcczkz_0 |
| Description | Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca4Fe9O17" created to explore Fe-based cathode materials for Ca-ion batteries. Structures include CaFe(2+n)O(4+n), where 0 < n < 3. |
| Authors |
M. Elena Arroyo-de Dompablo José Luis Casals |
| DOI |
10.60732/c8fdee31
https://commons.datacite.org/doi.org/10.60732/c8fdee31 https://doi.datacite.org/dois/10.60732%2Fc8fdee31 https://doi.org/10.60732/c8fdee31 Cite as: Dompablo, M. E. A., and Casals, J. L. "calcium ferrites as cathodes ca4fe9o17." ColabFit, 2024. https://doi.org/10.60732/c8fdee31. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ca (12.76%) Fe (30.35%) O (56.89%) |
| Number of Configurations | 345 |
| Number of Atoms | 35,462 |
| Links |
https://doi.org/10.24435/materialscloud:xk-sn http://doi.org/10.1039/c9dt04688g |
| Configuration Sets by Name |
calcium_ferrites_as_cathodes_ca4fe9o17_Ca4Fe9O17 — Configurations of Ca4Fe9O17 from calcium_ferrites_as_cathodes_ca4fe9o17 dataset calcium_ferrites_as_cathodes_ca4fe9o17_CaFe2O4 — Configurations of CaFe2O4 from calcium_ferrites_as_cathodes_ca4fe9o17 dataset calcium_ferrites_as_cathodes_ca4fe9o17_CaFe3O5 — Configurations of CaFe3O5 from calcium_ferrites_as_cathodes_ca4fe9o17 dataset calcium_ferrites_as_cathodes_ca4fe9o17_CaFe4O6 — Configurations of CaFe4O6 from calcium_ferrites_as_cathodes_ca4fe9o17 dataset |
| Configuration Sets by ID |
CS_0x40mfbhvhiu_0 CS_5obkyviuuoe8_0 CS_86fsib7er87p_0 CS_jdr2docxk53c_0 |
| Calculated Properties | |
| ColabFit ID | DS_w59koijcczkz_0 |
| Files | colabfitspec.json |
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