Fe2NiO4
Fe2NiO4 is a thermodynamically stable, semiconducting oxide material utilized primarily for its catalytic activity in oxygen-evolution reactions.
About Fe2NiO4
Fe2NiO4 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. Its thermodynamic stability on the convex hull ensures structural robustness, making it a reliable candidate for electrochemical applications where durability is paramount.
As a material characterized by its rich structural diversity, this compound is frequently investigated for its catalytic activity in water-splitting processes. Its electronic properties allow it to facilitate efficient charge transfer, which is essential for advancing sustainable energy technologies.
Key Properties
Cross-validated computational properties for Fe2NiO4, aggregated across 5 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 Fe2NiO4. 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 Fe2NiO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.38 | 0.0000 | -7.664 | 5.45 |
| — | — | 1.23 | 0.0000 | -1.551 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0256 | -1.262 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0823 | -7.582 | 5.11 |
| Cm (No. 8) | monoclinic | 1.28 | 0.0870 | -7.577 | 5.09 |
| P1 (No. 1) | triclinic | 1.32 | 0.0904 | -7.574 | 5.13 |
| — | — | 0.00 | 0.1800 | -1.371 | — |
| — | — | 0.00 | 0.2183 | -1.332 | — |
| P1 (No. 1) | triclinic | 0.00 | 1.3516 | -6.313 | 5.13 |
| Fd-3m (No. 227) | cubic | — | — | — | 1.33 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.85 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.11 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe2NiO4.
Applications
Where Fe2NiO4 is used.
Frequently Asked Questions
Common questions about Fe2NiO4, answered from cross-validated data.
What is Fe2NiO4?
Fe2NiO4 is a thermodynamically stable, semiconducting oxide material utilized primarily for its catalytic activity in oxygen-evolution reactions.
What is Fe2NiO4 used for?
What is the band gap of Fe2NiO4?
Is Fe2NiO4 a metal, semiconductor, or insulator?
Is Fe2NiO4 thermodynamically stable?
What is the crystal structure of Fe2NiO4?
What is the density of Fe2NiO4?
How many polymorphs of Fe2NiO4 are known?
How is Fe2NiO4 synthesized?
What elements does Fe2NiO4 contain?
Where does the data for Fe2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide catalysts, Fe2NiO4 distinguishes itself from binary oxides like NiO by offering a more complex lattice that can be tuned for specific catalytic pathways. While layered materials such as LiNiO2 or La2NiO4 are often prioritized for battery electrodes, Fe2NiO4 is specifically valued for its stability and performance in oxygen-evolution environments, positioning it as a robust alternative to more volatile transition metal oxides.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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