FeNiO3
FeNiO3 is a metastable semiconducting oxide utilized primarily as a catalyst for the oxygen-evolution reaction in electrochemical applications.
About FeNiO3
FeNiO3 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its metastable nature makes it a subject of significant interest for researchers aiming to tune electrochemical performance through structural manipulation.
Because of its specific electronic character, this material is investigated for its potential to facilitate efficient charge transfer in electrochemical systems. It serves as a critical component in the ongoing development of high-performance catalysts for sustainable energy conversion technologies.
Key Properties
Cross-validated computational properties for FeNiO3, aggregated across 4 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 FeNiO3. 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 FeNiO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -1.230 | — |
| — | — | 0.00 | 0.0638 | -1.290 | — |
| R3 (No. 146) | trigonal | 0.00 | 0.0775 | -7.099 | 5.33 |
| R-3 (No. 148) | trigonal | 0.59 | 0.0821 | -7.095 | 5.30 |
| — | — | 0.00 | 0.1380 | -1.216 | — |
| — | — | 0.00 | 0.8352 | -0.519 | — |
| — | — | 0.00 | 0.9219 | -0.432 | — |
| R3 (No. 146) | trigonal | — | — | — | 5.33 |
| R-3 (No. 148) | trigonal | — | — | — | 5.95 |
| R-3 (No. 148) | trigonal | — | — | — | 5.68 |
Applications
Where FeNiO3 is used.
Frequently Asked Questions
Common questions about FeNiO3, answered from cross-validated data.
What is FeNiO3?
FeNiO3 is a metastable semiconducting oxide utilized primarily as a catalyst for the oxygen-evolution reaction in electrochemical applications.
What is FeNiO3 used for?
What is the band gap of FeNiO3?
Is FeNiO3 a metal, semiconductor, or insulator?
Is FeNiO3 thermodynamically stable?
What is the crystal structure of FeNiO3?
What is the density of FeNiO3?
How many polymorphs of FeNiO3 are known?
What elements does FeNiO3 contain?
Where does the data for FeNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide oxygen-evolution catalysts, FeNiO3 occupies a distinct position compared to more conventional materials like NiO or LaNiO3. While many of its siblings, such as the layered LiCoO2 or the perovskite-structured LaMnO3, are characterized by high thermodynamic stability, FeNiO3 is notable for its metastable state, which often provides unique pathways for surface reactivity that are not accessible in more stable, rigid lattice structures.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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