Name: cathode materials for rechargeable Ca batteries CM2021
License: CC-BY-4.0

Dataset

cathode_materials_for_rechargeable_Ca_batteries_CM2021

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Name	cathode_materials_for_rechargeable_Ca_batteries_CM2021
Extended ID	cathode_materials_for_rechargeable_Ca_batteries_CM2021__Dompablo-Casals__DS_s00e64z80ujy_0
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).
Authors	M. Elena Arroyo-de Dompablo Jose Luis Casals
DOI	10.60732/49ecd7c5 https://commons.datacite.org/doi.org/10.60732/49ecd7c5 https://doi.datacite.org/dois/10.60732%2F49ecd7c5 https://doi.org/10.60732/49ecd7c5 Cite as: Dompablo, M. E. A., and Casals, J. L. "cathode materials for rechargeable Ca batteries CM2021." ColabFit, 2021. https://doi.org/10.60732/49ecd7c5. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ca (9.62%) Co (0.69%) Fe (2.54%) Mn (0.98%) N (0.62%) Ni (0.47%) O (61.55%) P (10.68%) S (1.46%) Si (3.56%) V (7.83%)
Number of Configurations	10,840
Number of Atoms	1,034,770
Links	https://doi.org/10.24435/materialscloud:3n-e8 http://doi.org/10.1038/s41598-019-46002-4
Configuration Sets by Name	cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_CaFeSO — Configurations from CaFeSO calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_CaV2P4O14 — Configurations from CaV2P4O14 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_melilite — Configurations from melilite calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset,() cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_VPO — Configurations from VPO calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_Ca3MnN3 — Configurations from Ca3MnN3 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaCoSO — Configurations from CaCoSO calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaMnP2O7 — Configurations from CaMnP2O7 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaNiN — Configurations from CaNiN calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaV2P2O10 — Configurations from CaV2P2O10 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data
Configuration Sets by ID	CS_4ek1fhfvgkht_0 CS_6rcuzwz4l0ly_0 CS_7aq415klxvqf_0 CS_897v34vumn3n_0 CS_f4edbtp6qo87_0 CS_gx9fg92xbny0_0 CS_kg5xpz5b76xb_0 CS_qkxyss4n5ocj_0 CS_vf53yhreoydr_0
Calculated Properties	PO_1076764998012688361877947 PO_1078059609829746397125971 PO_1126307810001086469195792 PO_1131914385712980271357468 PO_1185008083535779328391305 PO_1193384342732877632878898 PO_1213281624311053301130247 PO_1306069071385134062098185 PO_1309338571152423346272380 PO_1309639803947156497974619 PO_1310095943523823557672850 PO_1324825813885151565185184 PO_1336006658431356688934417 PO_1338740516215753940426215 PO_1559014524917062755952792 PO_1720523649615999616032161 PO_1743234254269364122030488 PO_2054523881818764948743399 PO_2055327363050016975652188 PO_2160340853288614141832783 PO_2174374104406874134387579 PO_3568380555558146397892060 PO_3627814107738567991086799 PO_3754102552651209352723501 PO_4146302631717904113720921 PO_4328291956434966777552456 PO_4362888111005668530099007 PO_4637112763123843589147623 PO_5322517355944248907038848 PO_5864400012912928714771143 PO_5882048352346780070937665 PO_6098493506533919024844895 PO_7013073100670135992809496 PO_7013247573965758194310570 PO_7206616707039582236778536 PO_7228871164370575533215231 PO_7640122617996187564546497 PO_7714889629330733372403689 PO_7843433307309991112056827 PO_8059178024984436798801685 PO_8078045137472087721510678 PO_8383331188781601596820656 PO_8481714360318475759040562 PO_8631686785695498529802941 PO_8818776843441603112845967 PO_8840484802863333556085036 PO_8861384091924821716499722 PO_9341003080777537096517169 PO_9414869945857935804868770 PO_9583746818360305563459149 PO_9768704688587409069723243 PO_9790264108439027469224346 PO_9952606989634985839119495
ColabFit ID	DS_s00e64z80ujy_0
Files	colabfitspec.json

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