ZnFeO2
ZnFeO2 is a stable, semiconducting oxide material utilized primarily in the field of oxygen-evolution catalysis for energy applications.
About ZnFeO2
ZnFeO2 is a semiconducting oxide that sits on the thermodynamic convex hull, indicating exceptional structural stability. As a member of the oxygen-evolution catalyst class, it provides a robust framework for investigating electrochemical water splitting and related energy conversion processes.
With numerous reported structures across major databases, this compound is a subject of significant interest for materials scientists. Its electronic character makes it a versatile candidate for exploring charge-transfer mechanisms in catalytic environments where stability and performance are critical.
Key Properties
Cross-validated computational properties for ZnFeO2, 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 ZnFeO2. 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 ZnFeO2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.50 | 0.1314 | -6.411 | 4.90 |
| P-1 (No. 2) | triclinic | 0.46 | 0.1513 | -6.391 | 5.05 |
| P-1 (No. 2) | triclinic | 0.16 | 0.2237 | -1.177 | — |
| P-1 (No. 2) | triclinic | 0.06 | 0.2253 | -1.175 | — |
| — | — | 0.00 | 0.2347 | -1.361 | — |
| C2/m (No. 12) | monoclinic | 0.38 | 0.2371 | -6.306 | 5.61 |
| P1 (No. 1) | triclinic | 0.47 | 0.2558 | -6.287 | 5.57 |
| P-1 (No. 2) | triclinic | — | — | — | 4.90 |
| P-1 (No. 2) | triclinic | — | — | — | 5.36 |
| P-1 (No. 2) | triclinic | — | — | — | 5.20 |
| P2 (No. 3) | monoclinic | — | — | — | 3.83 |
| P-1 (No. 2) | triclinic | — | — | — | 5.05 |
Applications
Where ZnFeO2 is used.
Frequently Asked Questions
Common questions about ZnFeO2, answered from cross-validated data.
What is ZnFeO2?
ZnFeO2 is a stable, semiconducting oxide material utilized primarily in the field of oxygen-evolution catalysis for energy applications.
What is ZnFeO2 used for?
What is the band gap of ZnFeO2?
Is ZnFeO2 a metal, semiconductor, or insulator?
Is ZnFeO2 thermodynamically stable?
What is the crystal structure of ZnFeO2?
What is the density of ZnFeO2?
How many polymorphs of ZnFeO2 are known?
What elements does ZnFeO2 contain?
Where does the data for ZnFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, ZnFeO2 distinguishes itself through its thermodynamic stability compared to more complex perovskite-based oxides like LaNiO3 or LaMnO3. While materials such as LiCoO2 and LiMn2O4 are widely utilized in battery technologies, ZnFeO2 offers a distinct structural profile that complements the binary and ternary oxides in this class, providing a stable alternative for catalytic research.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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