Fe2PO5
Fe2PO5 is a stable, semiconducting iron phosphate oxide studied for its potential utility in oxygen-evolution catalytic processes.
About Fe2PO5
Fe2PO5 is a semiconducting oxide that sits on the thermodynamic convex hull, marking it as a highly stable phase within the iron-phosphorus-oxygen system. Its structural integrity makes it a compelling candidate for electrochemical investigations where long-term durability is a primary requirement.
As a member of the oxide oxygen-evolution catalyst class, this material contributes to the ongoing search for efficient, earth-abundant alternatives to precious metal catalysts. Its electronic properties are well-suited for applications involving charge transfer at the electrode-electrolyte interface.
Key Properties
Cross-validated computational properties for Fe2PO5, 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 Fe2PO5. 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 Fe2PO5, 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. |
|---|---|---|---|---|---|
| — | — | 0.49 | 0.0000 | -2.134 | — |
| I41md (No. 109) | tetragonal | 0.31 | 0.0000 | -10.495 | 4.16 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -1.739 | — |
| — | — | 1.36 | 0.0033 | -2.130 | — |
| I41/amd (No. 141) | tetragonal | 0.02 | 0.0064 | -1.733 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0065 | -1.732 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0065 | -1.732 | — |
| — | — | 0.00 | 0.0073 | -2.126 | — |
| C2/c (No. 15) | monoclinic | 1.13 | 0.0114 | -8.063 | 3.99 |
| Pnma (No. 62) | orthorhombic | 0.45 | 0.0224 | -8.052 | 4.16 |
| C2/m (No. 12) | monoclinic | 0.13 | 0.0287 | -8.045 | 3.98 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0414 | -8.033 | 3.98 |
Applications
Where Fe2PO5 is used.
Frequently Asked Questions
Common questions about Fe2PO5, answered from cross-validated data.
What is Fe2PO5?
Fe2PO5 is a stable, semiconducting iron phosphate oxide studied for its potential utility in oxygen-evolution catalytic processes.
What is Fe2PO5 used for?
What is the band gap of Fe2PO5?
Is Fe2PO5 a metal, semiconductor, or insulator?
Is Fe2PO5 thermodynamically stable?
What is the crystal structure of Fe2PO5?
How many polymorphs of Fe2PO5 are known?
What elements does Fe2PO5 contain?
Where does the data for Fe2PO5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
While many members of the oxygen-evolution catalyst class, such as LiCoO2 or LaNiO3, are primarily recognized for their roles in battery cathodes or perovskite-based electrocatalysis, Fe2PO5 offers a distinct phosphate-based framework. Unlike the transition metal oxide structures seen in NiO or BiFeO3, this compound leverages its specific anionic composition to potentially tune catalytic activity in ways that standard binary or perovskite oxides cannot.
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.
Analyze Fe2PO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →