PbAuO2
PbAuO2 is a semiconducting ternary oxide that is theoretically predicted to be stable enough for laboratory synthesis.
About PbAuO2
PbAuO2 is a ternary oxide composed of lead, gold, and oxygen. As a semiconducting material, it occupies a distinct electronic niche that bridges the properties of its constituent elements, making it a subject of interest for fundamental solid-state chemistry studies.
Because it is identified as a near-hull phase, PbAuO2 is considered a prime candidate for experimental synthesis. Its presence in multiple structural databases highlights its significance as a model system for exploring complex oxide architectures.
Key Properties
Cross-validated computational properties for PbAuO2, aggregated across 2 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 PbAuO2. 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 PbAuO2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.59 | 0.0000 | -0.741 | — |
| P-1 (No. 2) | triclinic | 0.38 | 0.0099 | -5.185 | 10.47 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0175 | -5.178 | 9.62 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0219 | -5.173 | 9.64 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0248 | -5.171 | 9.52 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0248 | -5.171 | 9.52 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0371 | -0.704 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0401 | -0.701 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0418 | -0.699 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0418 | -0.699 | — |
| P-1 (No. 2) | triclinic | — | — | — | 10.18 |
| P2/m (No. 10) | monoclinic | — | — | — | 9.64 |
Applications
Where PbAuO2 is used.
Frequently Asked Questions
Common questions about PbAuO2, answered from cross-validated data.
What is PbAuO2?
PbAuO2 is a semiconducting ternary oxide that is theoretically predicted to be stable enough for laboratory synthesis.
What is PbAuO2 used for?
What is the band gap of PbAuO2?
Is PbAuO2 a metal, semiconductor, or insulator?
Is PbAuO2 thermodynamically stable?
What is the crystal structure of PbAuO2?
How many polymorphs of PbAuO2 are known?
What elements does PbAuO2 contain?
Where does the data for PbAuO2 come from?
How It Compares
As a unique ternary oxide, PbAuO2 represents a specialized structural motif within the broader landscape of lead-gold-oxygen systems. While it lacks direct siblings in this specific classification, its potential for synthesis distinguishes it as a notable area for future investigation in materials discovery.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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