Fe3PO7
Fe3PO7 is a metastable semiconducting iron phosphate oxide utilized in the study of oxygen-evolution catalysis.
About Fe3PO7
Fe3PO7 is a semiconducting iron-based phosphate oxide that functions within the class of oxygen-evolution catalysts. Its unique structural arrangement makes it a subject of interest for researchers investigating efficient water-splitting technologies and electrochemical energy conversion.
As a metastable phase, this compound offers distinct electronic properties that differentiate it from more conventional stable oxides. Its behavior in catalytic environments is driven by its specific coordination geometry, providing a specialized platform for studying oxygen-evolution reaction pathways.
Key Properties
Cross-validated computational properties for Fe3PO7, 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 Fe3PO7. 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 Fe3PO7, 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. |
|---|---|---|---|---|---|
| — | — | 1.97 | 0.0110 | -1.970 | — |
| R3m (No. 160) | trigonal | 2.17 | 0.0618 | -7.948 | 3.85 |
| R3m (No. 160) | trigonal | 0.20 | 0.1198 | -1.566 | — |
| R3m (No. 160) | trigonal | — | — | — | 4.06 |
| R3m (No. 160) | trigonal | — | — | — | 3.85 |
| R3m (No. 160) | trigonal | — | — | — | 4.14 |
| R3m (No. 160) | trigonal | — | — | — | 3.97 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe3PO7.
Applications
Where Fe3PO7 is used.
Frequently Asked Questions
Common questions about Fe3PO7, answered from cross-validated data.
What is Fe3PO7?
Fe3PO7 is a metastable semiconducting iron phosphate oxide utilized in the study of oxygen-evolution catalysis.
What is Fe3PO7 used for?
What is the band gap of Fe3PO7?
Is Fe3PO7 a metal, semiconductor, or insulator?
Is Fe3PO7 thermodynamically stable?
What is the crystal structure of Fe3PO7?
What is the density of Fe3PO7?
How many polymorphs of Fe3PO7 are known?
How is Fe3PO7 synthesized?
What elements does Fe3PO7 contain?
Where does the data for Fe3PO7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized LiCoO2 or NiO, Fe3PO7 exists in a metastable state, which presents unique challenges and opportunities for structural tuning in catalytic applications. While materials like LaMnO3 are frequently studied for their robust perovskite frameworks, Fe3PO7 offers a different chemical landscape as a phosphate-based oxide, expanding the diversity of potential catalysts beyond traditional transition metal 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)
- 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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