YCrO4
YCrO4 is a stable, semiconducting oxide material utilized primarily in the field of catalytic research.
About YCrO4
YCrO4 is a semiconducting oxide that sits firmly on the convex hull, indicating high thermodynamic stability. As a member of the spinel oxide catalyst family, it represents a robust material choice for applications requiring structural integrity under demanding chemical environments.
Its electronic character makes it a subject of interest for researchers investigating charge transfer processes in catalytic reactions. With multiple reported crystal structures, this compound offers a versatile platform for tuning surface reactivity in various industrial and laboratory settings.
Key Properties
Cross-validated computational properties for YCrO4, 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 YCrO4. 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 YCrO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.0000 | -2.700 | — |
| C222 (No. 21) | orthorhombic | 0.06 | 0.0000 | -8.750 | 4.31 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -2.838 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -2.838 | — |
| — | — | 0.37 | 0.0007 | -2.699 | — |
| I41/amd (No. 141) | tetragonal | 0.32 | 0.0055 | -8.744 | 4.30 |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0100 | -2.828 | — |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0101 | -2.828 | — |
| — | — | 0.75 | 0.0248 | -2.675 | — |
| I41/a (No. 88) | tetragonal | 0.13 | 0.0258 | -8.724 | 4.64 |
| I41/amd (No. 141) | tetragonal | — | — | — | 4.50 |
| I41/amd (No. 141) | tetragonal | — | — | — | 4.14 |
Synthesis Routes
Literature-extracted synthesis procedures targeting YCrO4.
Applications
Where YCrO4 is used.
Frequently Asked Questions
Common questions about YCrO4, answered from cross-validated data.
What is YCrO4?
YCrO4 is a stable, semiconducting oxide material utilized primarily in the field of catalytic research.
What is YCrO4 used for?
What is the band gap of YCrO4?
Is YCrO4 a metal, semiconductor, or insulator?
Is YCrO4 thermodynamically stable?
What is the crystal structure of YCrO4?
How many polymorphs of YCrO4 are known?
How is YCrO4 synthesized?
What elements does YCrO4 contain?
Where does the data for YCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and transition metal oxides, YCrO4 occupies a distinct niche compared to simple binary oxides like NiO or ZnO. While materials such as LaMnO3 or LaNiO3 are frequently studied for their perovskite-related catalytic activity, YCrO4 provides a different structural framework that complements the performance profiles of these more common complex oxides.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- 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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