FeAsO4
Scorodite · Ferric arsenate
FeAsO4 is a stable, semiconducting iron arsenate oxide utilized in the research and development of oxygen-evolution catalysts.
About Scorodite
FeAsO4 is a thermodynamically stable semiconducting oxide that plays a significant role in the study of oxygen-evolution catalysts. Its robust structural framework and electronic properties make it a subject of interest for researchers investigating efficient catalytic pathways in electrochemical environments.
With numerous reported structures, this compound serves as a critical material for understanding transition metal arsenates. Its stability on the convex hull suggests a reliable foundation for experimental applications in energy conversion and catalysis, where structural integrity is paramount for long-term performance.
Key Properties
Cross-validated computational properties for Scorodite, 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 FeAsO4. 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 FeAsO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.13 | 0.0000 | -1.564 | — |
| P21/c (No. 14) | monoclinic | 1.56 | 0.0000 | -7.188 | 4.30 |
| — | — | 2.02 | 0.0005 | -1.563 | — |
| — | — | 1.81 | 0.0020 | -1.562 | — |
| Imma (No. 74) | orthorhombic | 2.08 | 0.0221 | -7.166 | 4.04 |
| — | — | 2.63 | 0.0496 | -1.514 | — |
| P21/c (No. 14) | monoclinic | 0.57 | 0.0619 | -1.239 | — |
| — | — | 1.81 | 0.0817 | -1.482 | — |
| — | — | 1.86 | 0.1133 | -1.450 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.3379 | -0.963 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.45 |
| R-3m (No. 166) | trigonal | — | — | — | 5.64 |
Applications
Where Scorodite is used.
Frequently Asked Questions
Common questions about Scorodite, answered from cross-validated data.
What is FeAsO4?
FeAsO4 is a stable, semiconducting iron arsenate oxide utilized in the research and development of oxygen-evolution catalysts.
What is FeAsO4 used for?
What is the band gap of FeAsO4?
Is FeAsO4 a metal, semiconductor, or insulator?
Is FeAsO4 thermodynamically stable?
What is the crystal structure of FeAsO4?
What is the density of FeAsO4?
How many polymorphs of FeAsO4 are known?
What elements does FeAsO4 contain?
Where does the data for FeAsO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly conductive perovskite-based catalysts such as LaNiO3 or the layered lithium-intercalation oxides like LiCoO2, FeAsO4 offers a distinct semiconducting profile that differentiates it from the more metallic or purely ionic members of the oxygen-evolution catalyst class. While materials like BiFeO3 share similar transition metal-oxygen frameworks, FeAsO4 provides a unique chemical environment due to the presence of the arsenate group, offering a different catalytic landscape for oxygen-evolution reactions.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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