YAgO2
YAgO2 is a stable, semiconducting ternary oxide of yttrium and silver used in materials research.
About YAgO2
YAgO2 is a distinct ternary oxide composed of yttrium, silver, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its semiconducting electronic character makes it an intriguing candidate for electronic and optoelectronic material studies.
The compound is characterized by a notable degree of data availability, with multiple reported structures across major materials databases. This structural diversity highlights the complexity of its lattice configurations and underscores its importance as a subject for computational and experimental investigation in the search for functional oxides.
Key Properties
Cross-validated computational properties for YAgO2, 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 YAgO2. 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 YAgO2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 2.70 | 0.0000 | -2.486 | — |
| — | — | 2.55 | 0.0000 | -2.480 | — |
| P63/mmc (No. 194) | hexagonal | 2.42 | 0.0000 | -7.413 | 5.76 |
| — | — | 2.58 | 0.0019 | -2.478 | — |
| — | — | 1.82 | 0.0763 | -2.403 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.70 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.76 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.91 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.56 |
Applications
Where YAgO2 is used.
Frequently Asked Questions
Common questions about YAgO2, answered from cross-validated data.
What is YAgO2?
YAgO2 is a stable, semiconducting ternary oxide of yttrium and silver used in materials research.
What is YAgO2 used for?
What is the band gap of YAgO2?
Is YAgO2 a metal, semiconductor, or insulator?
Is YAgO2 thermodynamically stable?
What is the crystal structure of YAgO2?
How many polymorphs of YAgO2 are known?
What elements does YAgO2 contain?
Where does the data for YAgO2 come from?
How It Compares
As a unique ternary oxide, YAgO2 occupies a specialized niche within the landscape of silver-based semiconducting materials. Without direct structural analogs in its immediate class, it serves as a primary reference point for understanding the interplay between rare-earth elements and noble metal oxides in stable, semiconducting frameworks.
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)
- 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)
- 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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