PbSO3
lead(II) sulfite · lead sulfite
Lead(II) sulfite is a metastable, insulating lead salt that exists in several distinct structural configurations.
About lead(II) sulfite
Lead(II) sulfite is a distinct inorganic compound characterized by its insulating electronic nature. As a wide-band-gap material, it exhibits specific optical and dielectric properties that distinguish it from more conductive metallic salts.
Despite its metastable thermodynamic state, the compound has been extensively documented across multiple structural databases. Its presence in various crystalline forms highlights the complexity of lead-sulfur-oxygen chemistry and its potential utility in specialized chemical synthesis.
Key Properties
Cross-validated computational properties for lead(II) sulfite, 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 PbSO3. 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 PbSO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.01 | 0.0000 | -1.403 | — |
| P21/m (No. 11) | monoclinic | 3.48 | 0.0001 | -1.403 | — |
| — | — | 4.03 | 0.0570 | -1.606 | — |
| — | — | 3.43 | 0.0577 | -1.605 | — |
| Pnma (No. 62) | orthorhombic | 3.64 | 0.0810 | -6.256 | 6.16 |
| P21/m (No. 11) | monoclinic | 3.23 | 0.0826 | -6.254 | 6.19 |
| — | — | 3.35 | 0.1122 | -1.551 | — |
| — | — | 0.00 | 0.8731 | -0.790 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 6.46 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.19 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.57 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.30 |
Applications
Where lead(II) sulfite is used.
Frequently Asked Questions
Common questions about lead(II) sulfite, answered from cross-validated data.
What is PbSO3?
Lead(II) sulfite is a metastable, insulating lead salt that exists in several distinct structural configurations.
What is PbSO3 used for?
What is the band gap of PbSO3?
Is PbSO3 a metal, semiconductor, or insulator?
Is PbSO3 thermodynamically stable?
What is the crystal structure of PbSO3?
How many polymorphs of PbSO3 are known?
What elements does PbSO3 contain?
Where does the data for PbSO3 come from?
How It Compares
As a standalone representative of its chemical group, lead(II) sulfite serves as a critical reference point for understanding the stability and structural diversity of lead-based oxoanion compounds in the absence of more common sulfate or carbonate analogs.
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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