Fe2BO4
Fe2BO4 is a semiconducting iron-based oxide being researched for its potential role in catalyzing oxygen-evolution reactions for clean energy applications.
About Fe2BO4
Fe2BO4 is a semiconducting oxide that belongs to the broader class of oxygen-evolution catalysts. Its composition, involving iron and boron, places it in a unique category of materials being explored for electrochemical water splitting and related energy storage applications. The material is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and characterization.
As a semiconducting material, it offers distinct electronic properties that are critical for facilitating the oxygen-evolution reaction. Its structural diversity, evidenced by multiple reported configurations, highlights its potential for optimization in catalytic environments where stability and electronic conductivity are paramount for performance.
Key Properties
Cross-validated computational properties for Fe2BO4, 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 Fe2BO4. 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 Fe2BO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.16 | 0.0214 | -8.259 | 4.30 |
| Pc (No. 7) | monoclinic | 1.66 | 0.0214 | -8.259 | 4.40 |
| — | — | 0.25 | 0.0282 | -2.005 | — |
| — | — | 0.25 | 0.0484 | -1.985 | — |
| Pmc21 (No. 26) | orthorhombic | 0.02 | 0.0695 | -8.211 | 4.49 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0734 | -1.696 | — |
| — | — | 0.62 | 0.1013 | -1.932 | — |
| — | — | 0.00 | 0.1968 | -1.836 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.50 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.62 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.30 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.50 |
Applications
Where Fe2BO4 is used.
Frequently Asked Questions
Common questions about Fe2BO4, answered from cross-validated data.
What is Fe2BO4?
Fe2BO4 is a semiconducting iron-based oxide being researched for its potential role in catalyzing oxygen-evolution reactions for clean energy applications.
What is Fe2BO4 used for?
What is the band gap of Fe2BO4?
Is Fe2BO4 a metal, semiconductor, or insulator?
Is Fe2BO4 thermodynamically stable?
What is the crystal structure of Fe2BO4?
What is the density of Fe2BO4?
How many polymorphs of Fe2BO4 are known?
What elements does Fe2BO4 contain?
Where does the data for Fe2BO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Fe2BO4 occupies a specialized niche compared to more traditional transition metal oxides like NiO or complex layered structures such as LiCoO2 and LaMnO3. While many of its siblings rely on cobalt or nickel to drive catalytic activity, Fe2BO4 leverages iron-based chemistry to potentially offer a more earth-abundant and cost-effective alternative for electrochemical processes.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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 Fe2BO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →