K2PbO3
K2PbO3 is a stable, semiconducting ternary oxide of potassium, lead, and oxygen.
About K2PbO3
K2PbO3 is a complex oxide composed of potassium, lead, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within the chemical space of ternary oxides. Its electronic character as a semiconductor makes it an intriguing subject for investigating charge transport properties in lead-based systems.
Given its structural diversity, with numerous reported configurations across multiple databases, this compound is a significant candidate for materials modeling. Its stability suggests potential for synthesis and practical integration in specialized electronic or optoelectronic applications where lead-containing oxides are utilized.
Key Properties
Cross-validated computational properties for K2PbO3, 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 K2PbO3. 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 K2PbO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.50 | 0.0000 | -1.459 | — |
| P63/mcm (No. 193) | hexagonal | 1.27 | 0.0000 | -1.448 | — |
| P63/mcm (No. 193) | hexagonal | 1.14 | 0.0000 | -5.058 | 5.68 |
| — | — | 1.49 | 0.0039 | -1.455 | — |
| — | — | 1.48 | 0.0040 | -1.455 | — |
| — | — | 1.34 | 0.0191 | -1.440 | — |
| Pnma (No. 62) | orthorhombic | 1.24 | 0.0284 | -5.030 | 4.99 |
| Cmc21 (No. 36) | orthorhombic | 1.22 | 0.0300 | -5.028 | 4.96 |
| Cmc21 (No. 36) | orthorhombic | 1.31 | 0.0410 | -1.407 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.73 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.96 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 5.64 |
Applications
Where K2PbO3 is used.
Frequently Asked Questions
Common questions about K2PbO3, answered from cross-validated data.
What is K2PbO3?
K2PbO3 is a stable, semiconducting ternary oxide of potassium, lead, and oxygen.
What is K2PbO3 used for?
What is the band gap of K2PbO3?
Is K2PbO3 a metal, semiconductor, or insulator?
Is K2PbO3 thermodynamically stable?
What is the crystal structure of K2PbO3?
How many polymorphs of K2PbO3 are known?
What elements does K2PbO3 contain?
Where does the data for K2PbO3 come from?
How It Compares
As a thermodynamically stable oxide, K2PbO3 serves as a foundational reference point for exploring the broader landscape of ternary potassium-lead-oxygen compounds. Its position on the convex hull highlights its structural reliability, distinguishing it from less stable phases that may be prone to decomposition under standard conditions.
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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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