SmCrO3
samarium chromite
SmCrO3 is a stable, semiconducting rare-earth chromite used as a catalyst in chemical processing.
About samarium chromite
SmCrO3 is a thermodynamically stable semiconducting oxide that belongs to the broader family of spinel-related catalysts. Its electronic structure and inherent stability make it an intriguing candidate for high-temperature chemical processes where structural integrity is paramount. By leveraging the unique coordination of samarium and chromium, this material facilitates complex redox reactions essential for industrial catalysis. Its presence on the convex hull underscores its robustness, ensuring it maintains its phase identity under demanding operational conditions. Researchers focus on this compound to better understand how rare-earth elements influence the catalytic performance of transition metal oxides.
Key Properties
Cross-validated computational properties for samarium chromite, 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 SmCrO3. 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 SmCrO3, 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 | 2.48 | 0.0000 | -9.014 | 7.32 |
| — | — | 2.44 | 0.0000 | -3.151 | — |
| Pnma (No. 62) | orthorhombic | 0.86 | 0.0000 | -2.999 | — |
| — | — | 2.28 | 0.0346 | -3.116 | — |
| — | — | 2.28 | 0.0380 | -3.113 | — |
| — | — | 2.31 | 0.0416 | -3.109 | — |
| — | — | 2.10 | 0.0751 | -3.076 | — |
| — | — | 2.11 | 0.0790 | -3.072 | — |
| — | — | 2.79 | 0.1598 | -2.991 | — |
| — | — | 2.11 | 0.1770 | -2.974 | — |
| Pm-3m (No. 221) | cubic | 0.03 | 0.1839 | -2.815 | — |
| Pm-3m (No. 221) | cubic | 0.03 | 0.1840 | -2.815 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting SmCrO3.
Applications
Where samarium chromite is used.
Frequently Asked Questions
Common questions about samarium chromite, answered from cross-validated data.
What is SmCrO3?
SmCrO3 is a stable, semiconducting rare-earth chromite used as a catalyst in chemical processing.
What is SmCrO3 used for?
What is the band gap of SmCrO3?
Is SmCrO3 a metal, semiconductor, or insulator?
Is SmCrO3 thermodynamically stable?
What is the crystal structure of SmCrO3?
How many polymorphs of SmCrO3 are known?
How is SmCrO3 synthesized?
What elements does SmCrO3 contain?
Where does the data for SmCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
While simple binary oxides like NiO and ZnO are staples in catalytic research due to their well-understood surface chemistry, SmCrO3 offers a more complex perovskite-derived framework that provides distinct active sites compared to the simpler spinel structures like MgAl2O4. Unlike the highly conductive or metallic-like behavior observed in some perovskites such as LaNiO3, SmCrO3 maintains a distinct semiconducting character, positioning it as a specialized alternative to the more common Al2O3 or CuO catalysts in selective oxidation and environmental remediation tasks.
Related Compounds
Other Spinel Oxide 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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