Fe4As2O11
Fe4As2O11 is a metastable semiconducting iron-arsenic oxide being researched for its potential as an oxygen-evolution catalyst.
About Fe4As2O11
Fe4As2O11 is a complex iron-arsenic oxide that functions as a semiconducting material. Within the broader landscape of oxide-based catalysts, it represents a specialized composition that has been characterized through multiple distinct structural configurations across various databases. Its role as a metastable phase makes it a subject of interest for researchers exploring unconventional pathways in chemical synthesis and materials design. By leveraging its unique electronic environment, this compound is evaluated for its potential to facilitate oxygen-evolution reactions, a critical process for efficient energy conversion technologies. Its structural complexity offers a distinct contrast to simpler binary oxides, providing a rich platform for studying catalytic surface interactions.
Key Properties
Cross-validated computational properties for Fe4As2O11, 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 Fe4As2O11. 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 Fe4As2O11, 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. |
|---|---|---|---|---|---|
| — | — | 1.19 | 0.0053 | -1.584 | — |
| P-1 (No. 2) | triclinic | 0.73 | 0.0432 | -7.403 | 4.56 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1134 | -1.263 | — |
| P1 (No. 1) | triclinic | 0.99 | 0.1243 | -7.322 | 4.79 |
| P-1 (No. 2) | triclinic | — | — | — | 4.84 |
| P-1 (No. 2) | triclinic | — | — | — | 4.92 |
| P-1 (No. 2) | triclinic | — | — | — | 4.56 |
| P-1 (No. 2) | triclinic | — | — | — | 4.71 |
Applications
Where Fe4As2O11 is used.
Frequently Asked Questions
Common questions about Fe4As2O11, answered from cross-validated data.
What is Fe4As2O11?
Fe4As2O11 is a metastable semiconducting iron-arsenic oxide being researched for its potential as an oxygen-evolution catalyst.
What is Fe4As2O11 used for?
What is the band gap of Fe4As2O11?
Is Fe4As2O11 a metal, semiconductor, or insulator?
Is Fe4As2O11 thermodynamically stable?
What is the crystal structure of Fe4As2O11?
What is the density of Fe4As2O11?
How many polymorphs of Fe4As2O11 are known?
What elements does Fe4As2O11 contain?
Where does the data for Fe4As2O11 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized transition metal oxides such as NiO or the layered lithium-based intercalation compounds like LiCoO2 and LiNiO2, Fe4As2O11 exists as a metastable phase. While perovskite-structured materials like LaMnO3 or BiFeO3 are frequently studied for their robust electronic properties in catalysis, this iron-arsenic oxide occupies a more niche position due to its specific elemental composition and structural constraints, offering a different catalytic profile compared to the more conventional lanthanum-based systems.
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.
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