Br3CH5N2Pb
Br3CH5N2Pb is a metastable, semiconducting hybrid material composed of lead, bromine, and organic constituents.
About Br3CH5N2Pb
Br3CH5N2Pb is a hybrid inorganic-organic compound that functions as a semiconductor. Its composition, incorporating lead and bromine alongside organic components, places it within a class of materials often investigated for their unique optoelectronic behavior and structural flexibility. As a metastable phase, this compound requires careful synthesis and handling to maintain its structural integrity. Its existence across multiple reported configurations highlights its significance in fundamental materials research, particularly for those exploring the intersection of organic and inorganic chemistry.
Key Properties
Cross-validated computational properties for Br3CH5N2Pb, 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 Br3CH5N2Pb. 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 Br3CH5N2Pb, 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. |
|---|---|---|---|---|---|
| Pmm2 (No. 25) | orthorhombic | 1.76 | 0.0587 | -4.970 | 3.58 |
| P1 (No. 1) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.24 |
| No. 0 | unknown | — | — | — | 1.23 |
| P1 (No. 1) | — | — | — | — | — |
Applications
Where Br3CH5N2Pb is used.
Frequently Asked Questions
Common questions about Br3CH5N2Pb, answered from cross-validated data.
What is Br3CH5N2Pb?
Br3CH5N2Pb is a metastable, semiconducting hybrid material composed of lead, bromine, and organic constituents.
What is Br3CH5N2Pb used for?
What is the band gap of Br3CH5N2Pb?
Is Br3CH5N2Pb a metal, semiconductor, or insulator?
Is Br3CH5N2Pb thermodynamically stable?
What is the crystal structure of Br3CH5N2Pb?
What is the density of Br3CH5N2Pb?
How many polymorphs of Br3CH5N2Pb are known?
What elements does Br3CH5N2Pb contain?
Where does the data for Br3CH5N2Pb come from?
How It Compares
As a unique hybrid semiconductor, this compound serves as a distinct entry in the study of lead-halide based materials. While it lacks direct structural siblings in this specific dataset, it represents the broader class of metastable hybrid frameworks that are currently being evaluated for their potential in next-generation electronic and sensing technologies.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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