PbClF
Matlockite · Lead chlorofluoride
Matlockite is a stable, insulating lead chlorofluoride compound frequently studied for its structural properties.
About Matlockite
PbClF is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the halide family, it occupies a significant position on the convex hull, indicating robust structural integrity under standard conditions.
Researchers value this material for its structural complexity, as evidenced by the numerous reported crystal structures across major databases. Its unique arrangement of lead, chlorine, and fluorine ions makes it a subject of interest for fundamental studies in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for Matlockite, 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 PbClF. 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 PbClF, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 3.75 | 0.0000 | -1.939 | — |
| — | — | 3.64 | 0.0000 | -2.055 | — |
| P4/nmm (No. 129) | tetragonal | 3.82 | 0.0149 | -1.925 | — |
| P4/nmm (No. 129) | tetragonal | 3.81 | 0.0151 | -1.924 | — |
| — | — | 3.58 | 0.0250 | -2.030 | — |
| P21/m (No. 11) | monoclinic | 3.18 | 0.1140 | -1.825 | — |
| P21/m (No. 11) | monoclinic | 3.86 | 0.1186 | -1.821 | — |
| P4/nmm (No. 129) | tetragonal | 3.47 | 0.2033 | -4.431 | 7.11 |
| — | — | 2.71 | 0.3162 | -1.739 | — |
| P21 (No. 4) | monoclinic | 2.61 | 0.3455 | -4.289 | 5.40 |
| P4/nmm (No. 129) | tetragonal | 3.58 | 0.4502 | -4.184 | 5.41 |
| Pm (No. 6) | monoclinic | 1.05 | 0.5285 | -1.411 | — |
Applications
Where Matlockite is used.
Frequently Asked Questions
Common questions about Matlockite, answered from cross-validated data.
What is PbClF?
Matlockite is a stable, insulating lead chlorofluoride compound frequently studied for its structural properties.
What is PbClF used for?
What is the band gap of PbClF?
Is PbClF a metal, semiconductor, or insulator?
Is PbClF thermodynamically stable?
What is the crystal structure of PbClF?
How many polymorphs of PbClF are known?
What elements does PbClF contain?
Where does the data for PbClF come from?
How It Compares
As a standalone representative of its specific lead-halide composition, PbClF serves as a foundational reference point for understanding the structural behavior and stability of mixed-anion lead compounds.
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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