Browse Data ESRA-DFT-0006 DFT Public
Roberta Pascazio
0009-0009-6860-6221
Kristin Persson
Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules
2025_RobertaPascazio_KristinPersson_Chem.Mater._5c00916 ← click to see all uploads from this cell
10.1021/acs.chemmater.5c00916 ↗
2026-08-13 11:36:42
cbc9feb9-6e76-401d-9226-92e44d7aa7f5
How to Cite
1 — Cite the dataset paper
↗ View paper
2 — Cite the ESRA platform
Galib, M. et al. (2026). ESRA: Energy Storage Research Assistant. Argonne National Laboratory. https://github.com/MusannaGalib/esra-platform
CC BY 4.0  ·  Data shared under Creative Commons Attribution 4.0

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Experiment Metadata

Cell Id 2025_RobertaPascazio_KristinPersson_Chem.Mater._5c00916
Software VASP (Materials Project standard; via atomate/atomate2 automated workflow)
Visibility public
Xc Functional GGA-PBE (+U corrections for d-orbital transition metals; Materials Project standard)
System Studied Empty-host intercalation materials for Zn²⁺ cathodes; oxides, phosphates, oxyfluorides; NASICON and tavorite structural families; TM = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Nb, Mo, Ru, Ag, W, Re, Sb, Bi
Pseudopotential PAW (projector augmented-wave; Materials Project standard)
Publication Doi 10.1021/acs.chemmater.5c00916
Institution Code ESRA