Sr3Fe2O7
Sr3Fe2O7 is a thermodynamically stable, metallic oxide utilized in the study of oxygen-evolution catalysis.
About Sr3Fe2O7
Sr3Fe2O7 is a metallic oxide that occupies a stable position on the thermodynamic convex hull. As a member of the complex oxide family, its electronic character makes it an intriguing subject for investigating charge transport in catalytic environments. Its structural integrity is supported by multiple reported configurations across materials databases. This compound is primarily studied for its role in oxygen-evolution reactions, where its unique coordination environment and metallic nature facilitate efficient electron transfer. By serving as a robust platform for surface-active processes, it contributes to the broader understanding of transition metal oxides in electrochemical energy conversion.
Key Properties
Cross-validated computational properties for Sr3Fe2O7, 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 Sr3Fe2O7. 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 Sr3Fe2O7, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -2.343 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -7.114 | 5.47 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -2.423 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.47 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.20 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.34 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.66 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sr3Fe2O7.
Applications
Where Sr3Fe2O7 is used.
Frequently Asked Questions
Common questions about Sr3Fe2O7, answered from cross-validated data.
What is Sr3Fe2O7?
Sr3Fe2O7 is a thermodynamically stable, metallic oxide utilized in the study of oxygen-evolution catalysis.
What is Sr3Fe2O7 used for?
What is the band gap of Sr3Fe2O7?
Is Sr3Fe2O7 a metal, semiconductor, or insulator?
Is Sr3Fe2O7 thermodynamically stable?
What is the crystal structure of Sr3Fe2O7?
What is the density of Sr3Fe2O7?
How many polymorphs of Sr3Fe2O7 are known?
How is Sr3Fe2O7 synthesized?
What elements does Sr3Fe2O7 contain?
Where does the data for Sr3Fe2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithium-based intercalation oxides such as LiCoO2 or LiMn2O4, which are typically characterized by insulating or semi-conducting behavior, Sr3Fe2O7 exhibits distinct metallic characteristics. While it shares the perovskite-related structural lineage found in materials like LaMnO3 and LaNiO3, its specific stoichiometry provides a different electronic landscape that distinguishes it from the more common binary oxides like NiO.
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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