YCuO2
YCuO2 is a thermodynamically stable semiconducting oxide used primarily in catalytic research for its distinct structural and electronic properties.
About YCuO2
YCuO2 is a stable, semiconducting oxide that sits firmly on the convex hull, indicating robust thermodynamic favorability. As a member of the broader spinel-related oxide family, it is characterized by a well-defined structural arrangement that supports its functional performance in various chemical environments. The material is currently supported by a significant body of structural data across multiple databases, reflecting its importance in modern materials research.
This compound is primarily investigated for its role in catalytic processes where electronic properties and structural stability are paramount. By leveraging its semiconducting nature, researchers utilize YCuO2 to explore efficient pathways for oxidation-reduction reactions, positioning it as a specialized candidate for advanced chemical synthesis and environmental remediation applications.
Key Properties
Cross-validated computational properties for YCuO2, 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 YCuO2. 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 YCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.12 | 0.0000 | -2.639 | — |
| P63/mmc (No. 194) | hexagonal | 2.65 | 0.0003 | -7.839 | 5.00 |
| — | — | 3.20 | 0.0008 | -2.639 | — |
| R-3m (No. 166) | trigonal | 2.64 | 0.0011 | -7.838 | 5.00 |
| P63/mmc (No. 194) | hexagonal | 2.84 | 0.0030 | -2.606 | — |
| R-3m (No. 166) | trigonal | 2.88 | 0.0038 | -2.606 | — |
| R-3m (No. 166) | trigonal | 2.88 | 0.0038 | -2.606 | — |
| — | — | 0.76 | 0.2178 | -2.422 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.95 |
| R-3m (No. 166) | trigonal | — | — | — | 5.00 |
| R-3m (No. 166) | trigonal | — | — | — | 5.10 |
| R-3m (No. 166) | trigonal | — | — | — | 4.86 |
Synthesis Routes
Literature-extracted synthesis procedures targeting YCuO2.
Applications
Where YCuO2 is used.
Frequently Asked Questions
Common questions about YCuO2, answered from cross-validated data.
What is YCuO2?
YCuO2 is a thermodynamically stable semiconducting oxide used primarily in catalytic research for its distinct structural and electronic properties.
What is YCuO2 used for?
What is the band gap of YCuO2?
Is YCuO2 a metal, semiconductor, or insulator?
Is YCuO2 thermodynamically stable?
What is the crystal structure of YCuO2?
What is the density of YCuO2?
How many polymorphs of YCuO2 are known?
How is YCuO2 synthesized?
What elements does YCuO2 contain?
Where does the data for YCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and related oxides, YCuO2 distinguishes itself through its unique combination of yttrium and copper, offering a different electronic profile compared to simpler binary oxides like CuO or ZnO. While materials such as MgAl2O4 serve as classic structural archetypes for the spinel class, YCuO2 provides a more complex coordination environment that contrasts with the perovskite-like structures of LaNiO3 or LaMnO3, making it a targeted choice for specific catalytic mechanisms that require precise electronic tuning.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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