ScFeO3
ScFeO3 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis for electrochemical applications.
About ScFeO3
ScFeO3 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. Its electronic structure and metastable nature make it a subject of interest for researchers seeking to tune catalytic activity through structural modifications. The compound exists in multiple reported configurations, highlighting its versatility in solid-state chemistry. As a transition metal oxide, it plays a role in the ongoing development of materials for electrochemical energy conversion. Its ability to facilitate oxygen-evolution reactions is a key area of study, particularly as scientists look for alternatives to more common, highly reactive metal oxides.
Key Properties
Cross-validated computational properties for ScFeO3, 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 ScFeO3. 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 ScFeO3, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 0.90 | 0.0584 | -8.709 | 4.32 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0729 | -8.694 | 4.21 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0736 | -2.559 | — |
| — | — | 0.88 | 0.0770 | -2.652 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0833 | -2.549 | — |
| Pnma (No. 62) | orthorhombic | 1.57 | 0.0839 | -8.683 | 4.66 |
| P21/c (No. 14) | monoclinic | 1.27 | 0.1381 | -8.629 | 4.91 |
| — | — | 0.00 | 0.6937 | -2.035 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.76 |
| P63cm (No. 185) | hexagonal | — | — | — | 4.32 |
| P63cm (No. 185) | hexagonal | — | — | — | 4.51 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.66 |
Applications
Where ScFeO3 is used.
Frequently Asked Questions
Common questions about ScFeO3, answered from cross-validated data.
What is ScFeO3?
ScFeO3 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis for electrochemical applications.
What is ScFeO3 used for?
What is the band gap of ScFeO3?
Is ScFeO3 a metal, semiconductor, or insulator?
Is ScFeO3 thermodynamically stable?
What is the crystal structure of ScFeO3?
What is the density of ScFeO3?
How many polymorphs of ScFeO3 are known?
What elements does ScFeO3 contain?
Where does the data for ScFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
While materials like NiO and LiCoO2 are established benchmarks in the field of oxygen-evolution catalysts, ScFeO3 represents a more specialized, metastable alternative. Unlike the highly stable and widely utilized LaMnO3 or BiFeO3, ScFeO3 offers a unique electronic profile that distinguishes it from the more conventional perovskite-based oxides in this class.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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