FeO3P
Iron phosphate · Ferric phosphate
FeO3P is a stable, semiconducting iron phosphate compound utilized primarily for its catalytic properties in oxygen-evolution reactions.
About Iron phosphate
FeO3P is a thermodynamically stable iron-based phosphate that functions as a semiconductor. Its position on the convex hull highlights its structural robustness, making it a subject of significant interest for electrochemical energy conversion processes. As a member of the oxide oxygen-evolution catalyst class, it provides a unique electronic environment for facilitating complex surface reactions. The material is frequently studied for its potential in sustainable energy storage and catalytic systems where stable, earth-abundant transition metal oxides are required to drive efficient chemical transformations. Its structural versatility is evidenced by the numerous reported configurations found in materials databases.
Key Properties
Cross-validated computational properties for Iron phosphate, 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 FeO3P. 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 FeO3P, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 2.79 | 0.0000 | -7.806 | 3.51 |
| C2/c (No. 15) | monoclinic | 2.38 | 0.0000 | -7.914 | 3.73 |
| P212121 (No. 19) | orthorhombic | 2.85 | 0.0151 | -7.791 | 3.65 |
| P21 (No. 4) | monoclinic | 2.91 | 0.0221 | -7.784 | 3.73 |
| C2/m (No. 12) | monoclinic | 0.36 | 0.0496 | -7.615 | 2.85 |
| Pbcn (No. 60) | orthorhombic | 0.01 | 0.0556 | -7.609 | 2.95 |
| P21 (No. 4) | monoclinic | 0.06 | 0.0568 | -7.608 | 2.87 |
| P-1 (No. 2) | triclinic | 2.09 | 0.0625 | -7.743 | 3.51 |
| P-1 (No. 2) | triclinic | 1.86 | 0.0653 | -7.740 | 3.29 |
| Pnma (No. 62) | orthorhombic | 0.62 | 0.0654 | -7.600 | 3.38 |
| P21/m (No. 11) | monoclinic | 0.55 | 0.0676 | -7.510 | 2.96 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0726 | -7.592 | 3.31 |
Applications
Where Iron phosphate is used.
Frequently Asked Questions
Common questions about Iron phosphate, answered from cross-validated data.
What is FeO3P?
FeO3P is a stable, semiconducting iron phosphate compound utilized primarily for its catalytic properties in oxygen-evolution reactions.
What is FeO3P used for?
What is the band gap of FeO3P?
Is FeO3P a metal, semiconductor, or insulator?
Is FeO3P thermodynamically stable?
What is the crystal structure of FeO3P?
What is the density of FeO3P?
How many polymorphs of FeO3P are known?
What elements does FeO3P contain?
Where does the data for FeO3P come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, FeO3P offers a distinct alternative to more commonly utilized transition metal oxides like NiO or complex lithium-based intercalants such as LiCoO2 and LiMn2O4. While materials like LaMnO3 and BiFeO3 are often highlighted for their perovskite-based catalytic activity, FeO3P leverages its phosphate framework to provide a different electronic landscape for oxygen evolution, balancing stability with catalytic performance in ways that differ from the layered or perovskite structures of its class counterparts.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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