Ba2Fe2O5
Ba2Fe2O5 is a thermodynamically stable semiconducting oxide utilized in the development of efficient oxygen-evolution catalysts.
About Ba2Fe2O5
Ba2Fe2O5 is a thermodynamically stable oxide that occupies a key position on the convex hull, indicating significant structural robustness. As a semiconducting material, it is actively researched for its potential in electrochemical processes, particularly within the field of oxygen-evolution catalysis.
The compound is valued for its ability to facilitate complex charge-transfer reactions at the surface. Its electronic character makes it a subject of interest for developing efficient, durable catalysts that are essential for sustainable energy conversion technologies.
Key Properties
Cross-validated computational properties for Ba2Fe2O5, aggregated across 4 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 Ba2Fe2O5. 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 Ba2Fe2O5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.61 | 0.0000 | -7.357 | 5.44 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0115 | -7.345 | 6.00 |
| P21/c (No. 14) | monoclinic | 1.42 | 0.0254 | -7.331 | 5.51 |
| Ima2 (No. 46) | orthorhombic | 0.88 | 0.0364 | -7.320 | 5.50 |
| — | — | 0.00 | 0.0549 | -2.196 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.73 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 5.89 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 5.73 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 5.50 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2Fe2O5.
Applications
Where Ba2Fe2O5 is used.
Frequently Asked Questions
Common questions about Ba2Fe2O5, answered from cross-validated data.
What is Ba2Fe2O5?
Ba2Fe2O5 is a thermodynamically stable semiconducting oxide utilized in the development of efficient oxygen-evolution catalysts.
What is Ba2Fe2O5 used for?
What is the band gap of Ba2Fe2O5?
Is Ba2Fe2O5 a metal, semiconductor, or insulator?
Is Ba2Fe2O5 thermodynamically stable?
What is the crystal structure of Ba2Fe2O5?
What is the density of Ba2Fe2O5?
How many polymorphs of Ba2Fe2O5 are known?
How is Ba2Fe2O5 synthesized?
What elements does Ba2Fe2O5 contain?
Where does the data for Ba2Fe2O5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxygen-evolution catalysts, Ba2Fe2O5 distinguishes itself from transition metal oxides like NiO and complex perovskite-related structures such as LaMnO3 or BiFeO3. While many of its class members are optimized for specific battery or catalytic environments, this compound provides a stable, iron-based alternative that complements the performance profiles of lithium-based oxides like LiCoO2 and LiMn2O4.
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)
- 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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