Comprehensive Phase Stability Database for Al-Li-Cu System

Dataset file

AlLiCu.phases.formation.energy.xlsx

Description

This dataset provides a comprehensive collection of structural, energetic, and stability data for phases in the Al-Li-Cu ternary system. The database combines information from multiple established materials databases including the Open Quantum Materials Database (OQMD), Materials Project, ALLOY DATABASE, and the Inorganic Crystal Structure Database (ICSD). It contains data for 318 unique configurations, including special attention to seven distinct $\rm T_1$ phase structures.

Dataset Overview

• No.: Configuration index number
• SimpleSpecies: Simplified chemical composition
• Species: Detailed chemical composition
• SpaceGroup: Crystallographic space group
• AtomNumer: Number of atoms in the unit cell
• Etot(eV): Total energy in electron volts
• Ecoh(eV/atom): Cohesive energy per atom in electron volts
• Eform(eV/atom): Formation energy per atom in electron volts
• Ehull(eV/atom): Energy above the convex hull (decomposition energy) in electron volts per atom
• IsStable: Boolean indicator of phase stability
• StablePhases: Decomposition products for unstable phases
• Source: Origin database of the structure data

Use Guidance

• Format Provided: The data is provided in XLSX format, compatible with common analysis tools including:
  • Microsoft Excel
  • Python (with libraries like pandas and openpyxl)
  • MATLAB
  • R
• Stability Analysis: The dataset enables comprehensive phase stability analysis through:
  • Formation energy calculations
  • Convex hull construction
  • Decomposition energy (hull distance)
  • Phase diagram generation

Data Sources

This dataset integrates information from four major materials databases:

• Open Quantum Materials Database (OQMD) [https://oqmd.org]
• Materials Project [https://next-gen.materialsproject.org]
• ALLOY DATABASE [https://alloy.phys.cmu.edu]
• Inorganic Crystal Structure Database (ICSD) [https://icsd.fiz-karlsruhe.de]

License

This dataset is provided for non-commercial academic use only.

Paper info and Cite

• Paper Title: Effect of Al matrix stacking sequences on T1/Al interfacial stability and mechanical properties in Al-Li-Cu alloys: A first-principles study
• Authors: Lin Zhang and Feng Liu.
• Journal: Applied Surface Science
• Year: 2025
• Volume: 689
• Pages: 162510
• Link: https://www.sciencedirect.com/science/article/pii/S0169433225002235
• DOI: https://doi.org/10.1016/j.apsusc.2025.162510
• Citation: Please cite our work when using this dataset in your publication or research with the bib file.

Contributors

• Lin Zhang
• Feng Liu

Note

When using this dataset in your research:

1. Properly acknowledge all original data sources (OQMD, Materials Project, ALLOY DATABASE, and ICSD)
2. Cite the associated publication
3. Use the data in accordance with the licenses of the original databases