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
ColabFit ID :
DS_w59koijcczkz_0
Files :
colabfitspec.json
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.
Num. Configurations :
345
Num. Atoms :
35,462
Downloads :
20
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ca (12.76%) Fe (30.35%) O (56.89%)
Methods :
DFT-PBE
Software :
VASP 4.6.35
Publication Link :
http://doi.org/10.1039/c9dt04688g
Data Source Link :
https://doi.org/10.24435/materialscloud:xk-sn
Configuration Sets by Name :
Configuration Sets by ID :
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