Pb3SO6
Pb3SO6 is a semiconducting lead-sulfur-oxygen compound that is theoretically stable enough to be synthesized for research and material development.
About Pb3SO6
Pb3SO6 is a complex inorganic compound composed of lead, sulfur, and oxygen. As a semiconducting material, it possesses electronic properties that make it a subject of interest for researchers investigating specialized electronic and optoelectronic components.
Given its position near the thermodynamic stability hull, this compound is considered a viable target for experimental synthesis. Its structural diversity, evidenced by numerous reported configurations, suggests a complex landscape that warrants further investigation into its potential functional utility.
Key Properties
Cross-validated computational properties for Pb3SO6, 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 Pb3SO6. 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 Pb3SO6, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 2.88 | 0.0000 | -1.440 | — |
| P-1 (No. 2) | triclinic | 2.94 | 0.0044 | -6.255 | 7.51 |
| P21/m (No. 11) | monoclinic | 2.94 | 0.0067 | -6.252 | 7.55 |
| P-1 (No. 2) | triclinic | 2.88 | 0.0079 | -1.432 | — |
| — | — | 2.88 | 0.0105 | -1.611 | — |
| Cmcm (No. 63) | orthorhombic | 2.81 | 0.0250 | -6.234 | 6.42 |
| — | — | 2.71 | 0.0277 | -1.594 | — |
| Cmcm (No. 63) | orthorhombic | 2.80 | 0.0476 | -1.393 | — |
| — | — | 2.81 | 0.0758 | -1.545 | — |
| — | — | 2.05 | 0.4379 | -1.183 | — |
| — | — | 2.49 | 0.4854 | -1.136 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.03 |
Applications
Where Pb3SO6 is used.
Frequently Asked Questions
Common questions about Pb3SO6, answered from cross-validated data.
What is Pb3SO6?
Pb3SO6 is a semiconducting lead-sulfur-oxygen compound that is theoretically stable enough to be synthesized for research and material development.
What is Pb3SO6 used for?
What is the band gap of Pb3SO6?
Is Pb3SO6 a metal, semiconductor, or insulator?
Is Pb3SO6 thermodynamically stable?
What is the crystal structure of Pb3SO6?
How many polymorphs of Pb3SO6 are known?
What elements does Pb3SO6 contain?
Where does the data for Pb3SO6 come from?
How It Compares
As a unique lead-sulfur-oxygen phase, Pb3SO6 represents a distinct structural arrangement within the broader family of lead-based chalcogenide oxides. It occupies a niche position in the materials landscape, serving as a baseline for understanding how lead-sulfur-oxygen stoichiometry influences semiconducting behavior in complex inorganic systems.
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.
- 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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