Li5AlO4
Li5AlO4 is a stable, insulating lithium aluminate ceramic used in the study of solid-state battery materials.
About Li5AlO4
Li5AlO4 is a thermodynamically stable lithium aluminate that exists as a wide-gap insulating solid. Its structural integrity on the convex hull makes it a significant subject for researchers studying lithium-rich oxide systems and ion transport mechanisms.
Because of its insulating nature and stable composition, this compound is primarily investigated for its role in solid-state electrolyte development and as a protective coating material in high-energy density battery systems.
Key Properties
Cross-validated computational properties for Li5AlO4, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li5AlO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li5AlO4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 5.15 | 0.0000 | -2.392 | — |
| Pbca (No. 61) | orthorhombic | 4.66 | 0.0000 | -5.804 | 2.31 |
| — | — | 5.40 | 0.0033 | -2.388 | — |
| Pmmn (No. 59) | orthorhombic | 4.79 | 0.0033 | -5.801 | 2.30 |
| — | — | 5.20 | 0.0034 | -2.388 | — |
| Pmmn (No. 59) | orthorhombic | 5.29 | 0.0059 | -2.440 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.23 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.23 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li5AlO4.
Applications
Where Li5AlO4 is used.
Frequently Asked Questions
Common questions about Li5AlO4, answered from cross-validated data.
What is Li5AlO4?
Li5AlO4 is a stable, insulating lithium aluminate ceramic used in the study of solid-state battery materials.
What is Li5AlO4 used for?
What is the band gap of Li5AlO4?
Is Li5AlO4 a metal, semiconductor, or insulator?
Is Li5AlO4 thermodynamically stable?
What is the crystal structure of Li5AlO4?
What is the density of Li5AlO4?
How many polymorphs of Li5AlO4 are known?
How is Li5AlO4 synthesized?
What elements does Li5AlO4 contain?
Where does the data for Li5AlO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the active transition-metal-based cathodes such as LiCoO2 or LiNiO2, which are designed for reversible redox cycling, Li5AlO4 serves as a stable, non-redox-active framework component within the broader class of lithium oxides. It shares structural similarities with LiAlO2 but offers a higher lithium content, positioning it as a distinct material for studying lithium-rich environments compared to the manganese-heavy members like LiMn2O4 or Li2MnO3.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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