PtBr3
PtBr3 is a thermodynamically stable, semiconducting platinum-group halide used in advanced materials research and catalytic studies.
About PtBr3
PtBr3 is a semiconducting platinum-group compound that occupies a stable position on the thermodynamic convex hull. Its unique electronic configuration and structural integrity make it a subject of significant interest within the broader field of platinum-based materials science. The compound is characterized by a diverse range of reported structural phases, reflecting its complex bonding nature and potential for fine-tuned chemical behavior.
As a member of the platinum-group alloy catalysts class, this material is primarily investigated for its catalytic potential and fundamental electronic properties. Its stability ensures it remains a robust candidate for experimental studies aimed at understanding how platinum-halide interactions can be leveraged in specialized chemical processes and material synthesis.
Key Properties
Cross-validated computational properties for PtBr3, 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 PtBr3. 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 PtBr3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.95 | 0.0000 | -3.403 | 6.38 |
| — | — | 0.91 | 0.0000 | -0.456 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0163 | 0.016 | — |
| — | — | 0.00 | 0.5550 | 0.099 | — |
| — | — | 0.00 | 0.8655 | 0.409 | — |
| — | — | 0.00 | 1.0476 | 0.591 | — |
| — | — | 0.00 | 1.2553 | 0.799 | — |
| P-1 (No. 2) | triclinic | — | — | — | 8.53 |
| P-1 (No. 2) | triclinic | — | — | — | 5.45 |
| P-1 (No. 2) | triclinic | — | — | — | 7.07 |
| R-3 (No. 148) | trigonal | — | — | — | 6.67 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 4.24 |
Applications
Where PtBr3 is used.
Frequently Asked Questions
Common questions about PtBr3, answered from cross-validated data.
What is PtBr3?
PtBr3 is a thermodynamically stable, semiconducting platinum-group halide used in advanced materials research and catalytic studies.
What is PtBr3 used for?
What is the band gap of PtBr3?
Is PtBr3 a metal, semiconductor, or insulator?
Is PtBr3 thermodynamically stable?
What is the crystal structure of PtBr3?
What is the density of PtBr3?
How many polymorphs of PtBr3 are known?
What elements does PtBr3 contain?
Where does the data for PtBr3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike many metallic platinum-group compounds such as LaRh or BaPd, PtBr3 exhibits distinct semiconducting behavior, setting it apart from the purely metallic members of its class. While siblings like As2Pt and GeRu are often studied for their structural complexity and metallic conductivity, PtBr3 is defined by its halide-driven electronic properties, which provide a different pathway for catalytic activity compared to the more traditional intermetallic alloys.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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