Dataset
alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019
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| Name | alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019 |
|---|---|
| Extended ID | alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019__Huang-Csanyi-Zhao-Cheng-Deringer__DS_mnt5vb22pdze_0 |
| Description | A dataset created as part of a combination DFT-ML approach to study three alkali metals (K, Li, Na) in model carbon systems at a range of densities and degrees of disorder. The purpose of the study was to investigate the properties of alkali metals in hard (non-graphitising) and nanoporous carbons as potential anode materials for battery technology. |
| Authors |
Jian-Xing Huang Gábor Csányi Jin-Bao Zhao Jun Cheng Volker L. Deringer |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Huang, J., Csányi, G., Zhao, J., Cheng, J., and Deringer, V. L. "alkali-metal intercalation in disordered carbon anode materials JMCA2019." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
C (93.53%) K (1.38%) Li (3.69%) Na (1.4%) |
| Number of Configurations | 1,365 |
| Number of Atoms | 298,050 |
| Links |
https://doi.org/10.17863/CAM.42087 https://doi.org/10.1039/C9TA05453G |
| Configuration Sets by Name |
alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019_K_structures — Configurations from alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019 with that include K atoms alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019_Li_structures — Configurations from alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019 with that include Li atoms alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019_Na_structures — Configurations from alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019 with that include Na atoms |
| Configuration Sets by ID |
CS_alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019_K_structures_DS_mnt5vb22pdze_0 CS_alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019_Li_structures_DS_mnt5vb22pdze_0 CS_alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019_Na_structures_DS_mnt5vb22pdze_0 |
| Calculated Properties | |
| ColabFit ID | DS_mnt5vb22pdze_0 |
| Files | colabfitspec.json |
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