YAuO2
YAuO2 is a semiconducting ternary oxide composed of yttrium, gold, and oxygen that is predicted to be synthesizable.
About YAuO2
YAuO2 is a complex oxide featuring yttrium and gold. As a semiconducting material, it represents an interesting intersection of rare-earth chemistry and noble metal coordination, offering unique electronic properties for advanced materials research.
This compound is considered near-hull stable, suggesting it is a viable candidate for experimental synthesis. With multiple reported structural variations, it serves as a subject of interest for researchers investigating the stability and potential functionality of gold-based ternary oxides.
Key Properties
Cross-validated computational properties for YAuO2, 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 YAuO2. 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 YAuO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.93 | 0.0005 | -2.438 | — |
| — | — | 2.82 | 0.0008 | -2.438 | — |
| P63/mmc (No. 194) | hexagonal | 2.70 | 0.0020 | -7.484 | 7.99 |
| P63/mmc (No. 194) | hexagonal | 2.76 | 0.0044 | -2.445 | — |
| — | — | 0.00 | 0.3513 | -2.087 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 7.85 |
| P-1 (No. 2) | triclinic | — | — | — | 7.86 |
| P-1 (No. 2) | triclinic | — | — | — | 6.32 |
| P21/m (No. 11) | monoclinic | — | — | — | 10.33 |
Applications
Where YAuO2 is used.
Frequently Asked Questions
Common questions about YAuO2, answered from cross-validated data.
What is YAuO2?
YAuO2 is a semiconducting ternary oxide composed of yttrium, gold, and oxygen that is predicted to be synthesizable.
What is YAuO2 used for?
What is the band gap of YAuO2?
Is YAuO2 a metal, semiconductor, or insulator?
Is YAuO2 thermodynamically stable?
What is the crystal structure of YAuO2?
What is the density of YAuO2?
How many polymorphs of YAuO2 are known?
What elements does YAuO2 contain?
Where does the data for YAuO2 come from?
How It Compares
As a unique ternary oxide, YAuO2 occupies a specialized niche in materials science where gold is integrated into an yttrium-oxygen framework, distinguishing it from more conventional binary metal oxides.
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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