SmCoO3
samarium cobaltite · SmCoO3
SmCoO3 is a stable, semiconducting perovskite oxide primarily utilized as a catalyst for oxygen-evolution reactions in electrochemical energy systems.
About samarium cobaltite
SmCoO3 is a semiconducting oxide that sits firmly on the convex hull, indicating exceptional thermodynamic stability. As a member of the perovskite-related oxide family, it is engineered for high-performance electrochemical applications where structural robustness is essential for long-term operation.
The material is primarily investigated for its role in oxygen-evolution catalysis, a critical process for energy conversion technologies. Its electronic properties and stable lattice structure make it a compelling candidate for researchers seeking efficient alternatives to traditional precious metal catalysts in electrochemical cells.
Key Properties
Cross-validated computational properties for samarium cobaltite, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of SmCoO3. 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 SmCoO3, 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 | 1.32 | 0.0000 | -7.907 | 8.07 |
| Pnma (No. 62) | orthorhombic | 0.22 | 0.0000 | -2.473 | — |
| — | — | 1.28 | 0.0241 | -2.473 | — |
| — | — | 0.00 | 0.0374 | -2.460 | — |
| — | — | 0.00 | 0.0560 | -2.441 | — |
| — | — | 0.00 | 0.0611 | -2.436 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1234 | -2.349 | — |
| Pm-3m (No. 221) | cubic | 0.80 | 0.1306 | -7.776 | 8.06 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1322 | -2.340 | — |
| — | — | 0.00 | 0.1498 | -2.347 | — |
| — | — | 0.00 | 0.1506 | -2.346 | — |
| — | — | 0.65 | 0.1571 | -2.340 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting SmCoO3.
Applications
Where samarium cobaltite is used.
Frequently Asked Questions
Common questions about samarium cobaltite, answered from cross-validated data.
What is SmCoO3?
SmCoO3 is a stable, semiconducting perovskite oxide primarily utilized as a catalyst for oxygen-evolution reactions in electrochemical energy systems.
What is SmCoO3 used for?
What is the band gap of SmCoO3?
Is SmCoO3 a metal, semiconductor, or insulator?
Is SmCoO3 thermodynamically stable?
What is the crystal structure of SmCoO3?
What is the density of SmCoO3?
How many polymorphs of SmCoO3 are known?
How is SmCoO3 synthesized?
What elements does SmCoO3 contain?
Where does the data for SmCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, SmCoO3 distinguishes itself through its perovskite framework, which offers different catalytic pathways compared to simpler binary oxides like NiO. While layered materials such as LiCoO2 or La2NiO4 are frequently utilized for their ion-intercalation capabilities, SmCoO3 provides a distinct structural stability that is highly advantageous for maintaining surface activity during demanding electrochemical cycles.
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)
- 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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