SmFeO3
Samarium orthoferrite · SmFeO3
SmFeO3 is a stable, semiconducting perovskite oxide utilized for its catalytic properties in oxygen-evolution reactions.
About Samarium orthoferrite
SmFeO3 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high stability. As a member of the orthoferrite family, it features a perovskite-type structure that is highly valued for its robust chemical nature and potential in electrochemical processes.
This material is primarily investigated for its role in oxygen-evolution catalysis. Its electronic configuration and stable crystal lattice make it a compelling candidate for researchers seeking durable, efficient alternatives to traditional noble metal catalysts in energy conversion systems.
Key Properties
Cross-validated computational properties for Samarium orthoferrite, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for SmFeO3, 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 | 1.54 | 0.0000 | -8.410 | 7.19 |
| Pm-3m (No. 221) | cubic | 0.72 | 0.2224 | -8.188 | 7.07 |
| Pnma (No. 62) | orthorhombic | 0.13 | 0.3348 | -8.075 | 5.21 |
| Pnma (No. 62) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where Samarium orthoferrite is used.
Frequently Asked Questions
Common questions about Samarium orthoferrite, answered from cross-validated data.
What is SmFeO3?
SmFeO3 is a stable, semiconducting perovskite oxide utilized for its catalytic properties in oxygen-evolution reactions.
What is SmFeO3 used for?
What is the band gap of SmFeO3?
Is SmFeO3 a metal, semiconductor, or insulator?
Is SmFeO3 thermodynamically stable?
What is the crystal structure of SmFeO3?
What is the density of SmFeO3?
How many polymorphs of SmFeO3 are known?
What elements does SmFeO3 contain?
Where does the data for SmFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, SmFeO3 occupies a distinct niche compared to transition-metal-heavy oxides like NiO or layered lithium-based materials such as LiCoO2. While it shares the perovskite framework with LaMnO3 and BiFeO3, its specific rare-earth samarium cation provides a unique electronic environment that influences its catalytic activity and structural stability relative to its peers.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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