PbBrCl
PbBrCl is a metastable lead-based halide insulator known for its structural complexity and wide-gap electronic behavior.
About PbBrCl
PbBrCl is a lead-based halide compound characterized by its wide-band-gap insulating electronic profile. As a metastable material, it represents a complex structural phase that highlights the diverse coordination chemistry possible within lead-halide systems.
Its significance lies in its structural versatility, evidenced by its presence across multiple crystallographic databases. This compound serves as a subject of interest for researchers investigating the fundamental behavior of mixed-anion inorganic solids and their potential for specialized electronic applications.
Key Properties
Cross-validated computational properties for PbBrCl, 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 PbBrCl. 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 PbBrCl, 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 | 3.55 | 0.0000 | -1.109 | — |
| — | — | 3.52 | 0.0179 | -1.259 | — |
| P21/m (No. 11) | monoclinic | 2.99 | 0.0190 | -1.090 | — |
| P4/nmm (No. 129) | tetragonal | 3.33 | 0.0262 | -1.083 | — |
| P4/nmm (No. 129) | tetragonal | 3.38 | 0.0410 | -1.068 | — |
| — | — | 3.19 | 0.0581 | -1.219 | — |
| Pnma (No. 62) | orthorhombic | 3.44 | 0.2151 | -3.633 | 6.37 |
| P4/nmm (No. 129) | tetragonal | 3.07 | 0.2576 | -3.590 | 6.13 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.5830 | -0.526 | — |
| P4mm (No. 99) | tetragonal | 1.29 | 1.0338 | -0.075 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.46 |
| P-1 (No. 2) | triclinic | — | — | — | 6.77 |
Applications
Where PbBrCl is used.
Frequently Asked Questions
Common questions about PbBrCl, answered from cross-validated data.
What is PbBrCl?
PbBrCl is a metastable lead-based halide insulator known for its structural complexity and wide-gap electronic behavior.
What is PbBrCl used for?
What is the band gap of PbBrCl?
Is PbBrCl a metal, semiconductor, or insulator?
Is PbBrCl thermodynamically stable?
What is the crystal structure of PbBrCl?
How many polymorphs of PbBrCl are known?
What elements does PbBrCl contain?
Where does the data for PbBrCl come from?
How It Compares
As a unique mixed-anion lead halide, PbBrCl occupies a distinct niche in materials science. Unlike simpler binary lead halides, this compound demonstrates the intricate structural landscape that arises when incorporating multiple halogen species, positioning it as an essential case study for understanding phase stability in complex halide frameworks.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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