Li3FeO4
Li3FeO4 is a semiconducting iron-based oxide that serves as a potential catalyst for oxygen-evolution reactions in electrochemical energy storage and conversion.
About Li3FeO4
Li3FeO4 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its proximity to the thermodynamic hull suggests it is a viable candidate for synthesis and experimental investigation in electrochemical systems.
As a material characterized by its specific electronic structure, it plays a role in the ongoing search for efficient catalysts to facilitate water splitting. Its potential stability makes it a noteworthy addition to the exploration of lithium-based transition metal oxides for energy conversion applications.
Key Properties
Cross-validated computational properties for Li3FeO4, aggregated across 3 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 Li3FeO4. 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 Li3FeO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.03 | 0.0000 | -1.796 | — |
| I-43m (No. 217) | cubic | 0.33 | 0.0165 | -6.053 | 3.62 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0221 | -1.851 | — |
| — | — | 0.00 | 0.0499 | -1.746 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0573 | -6.012 | 3.36 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0576 | -6.012 | 3.33 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0590 | -6.011 | 3.35 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0613 | -6.008 | 3.35 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0613 | -6.008 | 3.32 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0614 | -1.812 | — |
| Aea2 (No. 41) | orthorhombic | 0.01 | 0.0684 | -6.001 | 3.23 |
| — | — | 0.00 | 0.0875 | -1.708 | — |
Applications
Where Li3FeO4 is used.
Frequently Asked Questions
Common questions about Li3FeO4, answered from cross-validated data.
What is Li3FeO4?
Li3FeO4 is a semiconducting iron-based oxide that serves as a potential catalyst for oxygen-evolution reactions in electrochemical energy storage and conversion.
What is Li3FeO4 used for?
What is the band gap of Li3FeO4?
Is Li3FeO4 a metal, semiconductor, or insulator?
Is Li3FeO4 thermodynamically stable?
What is the crystal structure of Li3FeO4?
What is the density of Li3FeO4?
How many polymorphs of Li3FeO4 are known?
What elements does Li3FeO4 contain?
Where does the data for Li3FeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxide oxygen-evolution catalysts, Li3FeO4 occupies a unique niche compared to more conventional cathode materials like LiCoO2 or LiMn2O4. While compounds such as LaNiO3 or BiFeO3 are frequently studied for their complex magnetic or electronic properties, Li3FeO4 represents a distinct compositional approach to balancing lithium content with iron-based catalytic activity.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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