PbBrF
Lead bromide fluoride is an inorganic crystalline compound that belongs to the class of mixed-halide materials. It is primarily studied for its structural properties and potential utility in advanced optical and electronic research applications.
BrFPb
Overview
Key Properties
Cross-validated computational properties for PbBrF, aggregated across 4 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.
2.62 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PbBrF, 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 | 2.62 | 0.0000 | -4.413 | 7.57 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.88 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.51 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.25 |
| No. 0 | unknown | — | — | — | 3.83 |
| P2/c (No. 13) | Monoclinic | — | — | — | 6.06 |
| P2/c (No. 13) | Monoclinic | — | — | — | 6.39 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.29 |
Uses
Applications
Where PbBrF is used.
Materials science researchOptical crystal developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about PbBrF, answered from cross-validated data.
What is PbBrF?
Lead bromide fluoride is an inorganic crystalline compound that belongs to the class of mixed-halide materials. It is primarily studied for its structural properties and potential utility in advanced optical and electronic research applications.
More questions
What is PbBrF used for?
PbBrF is used in materials science research, optical crystal development, and solid-state chemistry studies.
What is the band gap of PbBrF?
PbBrF has a DFT-computed band gap of 2.62 eV across 10 reported structures.
Is PbBrF a metal, semiconductor, or insulator?
With a band gap up to 2.62 eV it is a semiconductor.
Is PbBrF thermodynamically stable?
Yes — PbBrF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PbBrF?
The lowest-energy reported polymorph of PbBrF is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of PbBrF?
The computed density of the ground-state structure of PbBrF is 7.57 g/cm³.
How many polymorphs of PbBrF are known?
10 structures of PbBrF are reported across 4 databases, spanning 6 distinct space groups.
What elements does PbBrF contain?
PbBrF contains Br, F, and Pb (3 elements).
Where does the data for PbBrF come from?
PbBrF data is cross-referenced from materials_project, jarvis, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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