YCrO3
Yttrium chromite · Yttrium chromium oxide
Yttrium chromite is a stable, semiconducting oxide material utilized primarily for its catalytic potential and structural reliability in inorganic chemistry.
About Yttrium chromite
Yttrium chromite is a thermodynamically stable oxide that functions as a semiconductor. Its structural integrity and electronic properties make it a subject of significant interest within the field of complex oxide materials. The compound is frequently studied for its potential in catalytic applications where stable, active surfaces are required for chemical transformations. Due to its position on the convex hull, it exhibits robust stability under various processing conditions, facilitating its use in experimental material synthesis. It is recognized for its structural versatility, with numerous reported configurations across scientific databases.
Key Properties
Cross-validated computational properties for Yttrium chromite, 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 YCrO3. 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 YCrO3, 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 | 2.33 | 0.0000 | -9.392 | 5.72 |
| Pnma (No. 62) | orthorhombic | 1.00 | 0.0000 | -3.045 | — |
| — | — | 2.44 | 0.0026 | -3.175 | — |
| — | — | 2.24 | 0.0600 | -3.118 | — |
| — | — | 2.53 | 0.0707 | -3.107 | — |
| — | — | 2.87 | 0.1175 | -3.061 | — |
| — | — | 2.26 | 0.1295 | -3.049 | — |
| P63cm (No. 185) | hexagonal | 0.00 | 0.1465 | -2.899 | — |
| P63cm (No. 185) | hexagonal | 1.40 | 0.1579 | -9.234 | 4.88 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1690 | -2.876 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2175 | -9.175 | 5.04 |
| — | — | 2.19 | 0.2498 | -2.928 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting YCrO3.
Applications
Where Yttrium chromite is used.
Frequently Asked Questions
Common questions about Yttrium chromite, answered from cross-validated data.
What is YCrO3?
Yttrium chromite is a stable, semiconducting oxide material utilized primarily for its catalytic potential and structural reliability in inorganic chemistry.
What is YCrO3 used for?
What is the band gap of YCrO3?
Is YCrO3 a metal, semiconductor, or insulator?
Is YCrO3 thermodynamically stable?
What is the crystal structure of YCrO3?
What is the density of YCrO3?
How many polymorphs of YCrO3 are known?
How is YCrO3 synthesized?
What elements does YCrO3 contain?
Where does the data for YCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and perovskite-related oxides, Yttrium chromite occupies a distinct niche compared to simpler binary oxides like NiO or ZnO. While materials such as LaMnO3 or LaNiO3 are often highlighted for their metallic or magnetic properties, Yttrium chromite is valued for its specific semiconducting behavior and stability, positioning it as a reliable alternative for catalytic systems where high-performance binary oxides might lack the necessary chemical durability.
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)
- 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.
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