FeCuO2
FeCuO2 is a stable, semiconducting oxide material utilized for its catalytic properties in oxygen-evolution reactions.
About FeCuO2
FeCuO2 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. As a thermodynamically stable member of the oxide class, it remains a focal point for research into efficient electrochemical energy conversion systems. Its structural integrity is supported by a significant body of reported data across multiple databases.
The compound is primarily utilized in electrochemical applications where stable, earth-abundant materials are required to facilitate complex oxidation processes. Its semiconducting nature makes it a compelling candidate for integrating into advanced electrode architectures designed to improve the kinetics of oxygen production.
Key Properties
Cross-validated computational properties for FeCuO2, 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 FeCuO2. 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 FeCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.06 | 0.0000 | -1.343 | — |
| R-3m (No. 166) | trigonal | 0.82 | 0.0000 | -6.937 | 6.22 |
| — | — | 0.95 | 0.0001 | -1.343 | — |
| — | — | 1.00 | 0.0003 | -1.343 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0051 | -6.932 | 5.57 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0084 | -1.109 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0085 | -1.109 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0102 | -1.107 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0510 | -1.067 | — |
| — | — | 0.50 | 0.1229 | -1.220 | — |
| — | — | 0.50 | 0.1304 | -1.213 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.36 |
Synthesis Routes
Literature-extracted synthesis procedures targeting FeCuO2.
Applications
Where FeCuO2 is used.
Frequently Asked Questions
Common questions about FeCuO2, answered from cross-validated data.
What is FeCuO2?
FeCuO2 is a stable, semiconducting oxide material utilized for its catalytic properties in oxygen-evolution reactions.
What is FeCuO2 used for?
What is the band gap of FeCuO2?
Is FeCuO2 a metal, semiconductor, or insulator?
Is FeCuO2 thermodynamically stable?
What is the crystal structure of FeCuO2?
What is the density of FeCuO2?
How many polymorphs of FeCuO2 are known?
How is FeCuO2 synthesized?
What elements does FeCuO2 contain?
Where does the data for FeCuO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithium-intercalated oxides such as LiCoO2 or LiMn2O4, which are primarily optimized for battery cathode performance, FeCuO2 is specifically positioned as a catalyst for oxygen evolution. While it shares the oxide framework common to materials like LaNiO3 and BiFeO3, its distinct electronic and structural profile offers a different pathway for surface-mediated catalytic activity compared to these more traditional perovskite-based oxides.
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.
- 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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