FePO4
Iron(III) phosphate · Ferric phosphate
Iron(III) phosphate is a stable, semiconducting iron-based oxide utilized in catalytic and electrochemical applications.
About Iron(III) phosphate
Iron(III) phosphate is a thermodynamically stable compound that functions as a semiconducting oxide within the broader family of oxygen-evolution catalysts. Its structural robustness and electronic properties make it a subject of significant interest for researchers aiming to optimize catalytic efficiency in electrochemical systems.
Beyond its catalytic potential, this material is highly regarded for its stability and structural versatility, supported by a vast array of reported experimental configurations. It serves as a foundational component in materials science, particularly where iron-based frameworks are required for stable performance in demanding chemical environments.
Key Properties
Cross-validated computational properties for Iron(III) 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 FePO4. 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 FePO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.58 | 0.0000 | -2.257 | — |
| P-1 (No. 2) | triclinic | 1.39 | 0.0000 | -7.964 | 3.22 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -1.882 | — |
| — | — | 2.49 | 0.0013 | -2.256 | — |
| — | — | 2.61 | 0.0016 | -2.255 | — |
| P3121 (No. 152) | trigonal | 1.17 | 0.0024 | -1.879 | — |
| — | — | 2.26 | 0.0048 | -2.252 | — |
| P21/c (No. 14) | monoclinic | 1.71 | 0.0087 | -7.956 | 3.03 |
| P3121 (No. 152) | trigonal | 2.70 | 0.0096 | -7.955 | 3.02 |
| P21/c (No. 14) | monoclinic | 0.62 | 0.0114 | -1.870 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0150 | -1.867 | — |
| I-4 (No. 82) | tetragonal | 2.78 | 0.0175 | -7.947 | 2.49 |
Synthesis Routes
Literature-extracted synthesis procedures targeting FePO4.
Applications
Where Iron(III) phosphate is used.
Frequently Asked Questions
Common questions about Iron(III) phosphate, answered from cross-validated data.
What is FePO4?
Iron(III) phosphate is a stable, semiconducting iron-based oxide utilized in catalytic and electrochemical applications.
What is FePO4 used for?
What is the band gap of FePO4?
Is FePO4 a metal, semiconductor, or insulator?
Is FePO4 thermodynamically stable?
What is the crystal structure of FePO4?
How many polymorphs of FePO4 are known?
How is FePO4 synthesized?
What elements does FePO4 contain?
Where does the data for FePO4 come from?
Related Research
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, FePO4 distinguishes itself from complex transition metal oxides like LiCoO2 or LaMnO3 by its phosphate-based anionic framework, which offers unique structural stability compared to the more traditional perovskite or layered oxide structures found in its siblings.
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)
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