FeAs2O7
FeAs2O7 is a semiconducting iron arsenate oxide explored for its potential role in catalyzing oxygen-evolution reactions.
About FeAs2O7
FeAs2O7 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. Its structural framework, characterized by its presence in multiple databases, highlights its complexity as an iron-based arsenate material.
Due to its position above the thermodynamic stability hull, this compound is considered metastable. Researchers study such materials to understand how structural instability influences catalytic activity and surface reactivity in electrochemical environments.
Key Properties
Cross-validated computational properties for FeAs2O7, aggregated across 2 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 FeAs2O7. 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 FeAs2O7, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.03 | 0.0700 | -1.129 | — |
| C2 (No. 5) | monoclinic | 0.03 | 0.0703 | -1.129 | — |
| C2 (No. 5) | monoclinic | 0.34 | 0.1013 | -6.708 | 4.00 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1556 | -6.654 | 3.40 |
| C2 (No. 5) | monoclinic | — | — | — | 4.00 |
| C2 (No. 5) | monoclinic | — | — | — | 4.49 |
| C2 (No. 5) | monoclinic | — | — | — | 4.24 |
Applications
Where FeAs2O7 is used.
Frequently Asked Questions
Common questions about FeAs2O7, answered from cross-validated data.
What is FeAs2O7?
FeAs2O7 is a semiconducting iron arsenate oxide explored for its potential role in catalyzing oxygen-evolution reactions.
What is FeAs2O7 used for?
What is the band gap of FeAs2O7?
Is FeAs2O7 a metal, semiconductor, or insulator?
Is FeAs2O7 thermodynamically stable?
What is the crystal structure of FeAs2O7?
How many polymorphs of FeAs2O7 are known?
What elements does FeAs2O7 contain?
Where does the data for FeAs2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike highly stable and widely utilized battery cathode materials such as LiCoO2 or LiMn2O4, FeAs2O7 is a metastable phase that presents unique challenges for long-term electrochemical durability. While transition metal oxides like NiO are standard benchmarks for oxygen-evolution catalysis, FeAs2O7 offers a distinct chemical environment involving arsenic, which distinguishes its electronic and catalytic behavior from the more conventional perovskites like LaMnO3 or BiFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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