Dataset
calcium_ferrites_as_cathodes_ca4fe9o17
Dataset Downloads Coming Soon
| 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_5obkyviuuoe8_0 CS_0x40mfbhvhiu_0 CS_jdr2docxk53c_0 CS_86fsib7er87p_0 |
| Calculated Properties | |
| ColabFit ID | DS_w59koijcczkz_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.