Li2AlFeO4
Li2AlFeO4 is an insulating layered lithium transition-metal oxide that serves as a promising candidate for experimental research in battery materials.
About Li2AlFeO4
Li2AlFeO4 belongs to the class of layered lithium transition-metal oxides, characterized by its insulating electronic nature. Its structural framework is of significant interest for materials scientists exploring new intercalation chemistries, as it sits near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis.
As a member of this complex oxide family, it serves as a platform for investigating the interplay between aluminum and iron within a lithium-rich lattice. Its potential utility lies in its role as a precursor or structural component in the development of next-generation electrochemical energy storage systems.
Key Properties
Cross-validated computational properties for Li2AlFeO4, 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 Li2AlFeO4. 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 Li2AlFeO4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 3.11 | 0.0246 | -6.975 | 3.01 |
| C2221 (No. 20) | orthorhombic | 3.12 | 0.0301 | -6.969 | 2.91 |
| Pna21 (No. 33) | orthorhombic | 3.07 | 0.0321 | -6.967 | 3.02 |
| P21/c (No. 14) | monoclinic | 3.04 | 0.0329 | -6.966 | 2.94 |
| Pna21 (No. 33) | orthorhombic | 3.05 | 0.0331 | -6.966 | 2.96 |
| Pmn21 (No. 31) | orthorhombic | 3.06 | 0.0336 | -6.966 | 3.04 |
| Pnma (No. 62) | orthorhombic | 3.09 | 0.0338 | -6.965 | 3.19 |
| P21/c (No. 14) | monoclinic | 2.15 | 0.0458 | -6.953 | 3.24 |
| Pc (No. 7) | monoclinic | 1.40 | 0.0466 | -2.339 | — |
| Pmn21 (No. 31) | orthorhombic | 1.42 | 0.0530 | -2.333 | — |
| Pca21 (No. 29) | orthorhombic | 3.17 | 0.0672 | -6.932 | 2.87 |
| Pca21 (No. 29) | orthorhombic | 2.58 | 0.0886 | -6.910 | 2.94 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2AlFeO4.
Applications
Where Li2AlFeO4 is used.
Frequently Asked Questions
Common questions about Li2AlFeO4, answered from cross-validated data.
What is Li2AlFeO4?
Li2AlFeO4 is an insulating layered lithium transition-metal oxide that serves as a promising candidate for experimental research in battery materials.
What is Li2AlFeO4 used for?
What is the band gap of Li2AlFeO4?
Is Li2AlFeO4 a metal, semiconductor, or insulator?
Is Li2AlFeO4 thermodynamically stable?
What is the crystal structure of Li2AlFeO4?
What is the density of Li2AlFeO4?
How many polymorphs of Li2AlFeO4 are known?
How is Li2AlFeO4 synthesized?
What elements does Li2AlFeO4 contain?
Where does the data for Li2AlFeO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely utilized commercial cathodes such as LiCoO2 or LiNiO2, Li2AlFeO4 incorporates aluminum to modify the transition-metal layer, offering a distinct structural alternative to more common manganese-based oxides like LiMn2O4 or Li2MnO3.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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