PbClO
PbClO is a semiconducting lead oxyhalide compound that is considered thermodynamically unstable.
About PbClO
PbClO is a complex lead-based oxyhalide that exhibits semiconducting electronic properties. Its structural arrangement is characterized by a high degree of diversity, as evidenced by the numerous distinct configurations reported across multiple materials databases.
Despite its structural variety, the compound is categorized as being above the thermodynamic hull, suggesting it is inherently unstable under standard conditions. This metastability makes it a subject of interest for researchers investigating phase formation and synthetic pathways in lead-based inorganic chemistry.
Key Properties
Cross-validated computational properties for PbClO, 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 PbClO. 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 PbClO, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1590 | -1.102 | — |
| — | — | 0.00 | 0.1789 | -1.082 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.4806 | -4.474 | 6.90 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.1200 | 0.032 | — |
| Pm (No. 6) | monoclinic | 1.00 | 1.2339 | 0.145 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.71 |
| P21 (No. 4) | monoclinic | — | — | — | 5.73 |
| P-1 (No. 2) | triclinic | — | — | — | 6.76 |
| P1 (No. 1) | triclinic | — | — | — | 5.03 |
| Cm (No. 8) | monoclinic | — | — | — | 5.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.16 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.16 |
Frequently Asked Questions
Common questions about PbClO, answered from cross-validated data.
What is PbClO?
PbClO is a semiconducting lead oxyhalide compound that is considered thermodynamically unstable.
What is the band gap of PbClO?
Is PbClO a metal, semiconductor, or insulator?
Is PbClO thermodynamically stable?
What is the crystal structure of PbClO?
What is the density of PbClO?
How many polymorphs of PbClO are known?
What elements does PbClO contain?
Where does the data for PbClO come from?
How It Compares
As a unique lead oxyhalide, PbClO occupies a niche position in materials science where its semiconducting nature is balanced against its thermodynamic instability. Unlike more robust, naturally occurring minerals, this compound serves as a critical case study for understanding the synthesis of metastable phases that do not easily persist in equilibrium.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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