YCoO3
YCoO3 is a stable, semiconducting oxide material utilized primarily in the study of oxygen-evolution catalysis for electrochemical applications.
About YCoO3
YCoO3 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the oxide oxygen-evolution catalyst class, it serves as a critical subject for understanding charge transfer and surface reactivity in electrochemical systems.
The material is characterized by its robust structural framework, which has been extensively cataloged across multiple databases. Its electronic properties make it a compelling candidate for investigations into efficient water-splitting technologies and advanced catalytic processes.
Key Properties
Cross-validated computational properties for YCoO3, 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 YCoO3. 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 YCoO3, 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 | 0.27 | 0.0000 | -2.556 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0007 | -8.288 | 6.32 |
| Pnma (No. 62) | orthorhombic | 0.27 | 0.0116 | -2.544 | — |
| P-1 (No. 2) | triclinic | 0.31 | 0.0117 | -8.278 | 5.73 |
| P21/c (No. 14) | monoclinic | 0.11 | 0.0155 | -8.274 | 5.77 |
| P63cm (No. 185) | hexagonal | 0.01 | 0.0227 | -8.266 | 5.19 |
| — | — | 0.00 | 0.0406 | -2.503 | — |
| — | — | 0.00 | 0.0866 | -2.457 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1063 | -8.183 | 5.08 |
| — | — | 1.76 | 0.1313 | -2.413 | — |
| — | — | 0.00 | 0.1412 | -2.403 | — |
| P63cm (No. 185) | hexagonal | 0.00 | 0.1509 | -2.405 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting YCoO3.
Applications
Where YCoO3 is used.
Frequently Asked Questions
Common questions about YCoO3, answered from cross-validated data.
What is YCoO3?
YCoO3 is a stable, semiconducting oxide material utilized primarily in the study of oxygen-evolution catalysis for electrochemical applications.
What is YCoO3 used for?
What is the band gap of YCoO3?
Is YCoO3 a metal, semiconductor, or insulator?
Is YCoO3 thermodynamically stable?
What is the crystal structure of YCoO3?
How many polymorphs of YCoO3 are known?
How is YCoO3 synthesized?
What elements does YCoO3 contain?
Where does the data for YCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, YCoO3 occupies a unique niche compared to more common battery-related oxides like LiCoO2 or LiMn2O4. While materials such as LaMnO3 and LaNiO3 are frequently studied for their perovskite-related catalytic activity, YCoO3 provides a distinct structural alternative that helps researchers map the broader landscape of cobalt-based oxide performance.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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