colabfit/cathode_materials_for_rechargeable_Ca_batteries_CM2021
Cite this dataset Dompablo, M. E. A., and Casals, J. L. cathode materials for rechargeable Ca batteries CM2021. ColabFit, 2023. https://doi.org/10.60732/49ecd7c5 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_s00e64z80ujy_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/cathode_materials_for_rechargeable_Ca_batteries_CM2021.
<details><summary>Cite this dataset </summary>Dompablo, M. E. A., and Casals, J. L. cathode materials for rechargeable Ca batteries CM2021. ColabFit, 2023. https://doi.org/10.60732/49ecd7c5</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSs00e64z80ujy0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
cathode materials for rechargeable Ca batteries CM2021
Description
Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to the redox reaction and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7 and CaV2(P2O7)2). Based on the DFT results, αI-VOPO4 is identified as a potential Ca-cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V and calculated energy barriers for Ca migration below 0.65 eV (GGA functional).
Dataset authors
M. Elena Arroyo-de Dompablo, Jose Luis Casals
Publication
http://doi.org/10.1038/s41598-019-46002-4
Original data link
https://doi.org/10.24435/materialscloud:3n-e8
License
CC-BY-4.0
Number of unique molecular configurations
10839
Number of atoms
1034708
Elements included
Ca, Co, Fe, Mn, N, Ni, O, P, S, Si, V
Properties included
energy, atomic forces, cauchy stress <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>