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 :

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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