UBr5
UBr5 is a thermodynamically stable semiconducting uranium bromide compound used in fundamental actinide research.
About UBr5
Uranium pentabromide is a semiconducting actinide halide that occupies a thermodynamically stable position on the convex hull. Its existence as a well-defined compound highlights the complex bonding capabilities of uranium when coordinated with heavy halogens.
This material is of significant interest in actinide chemistry for understanding the electronic behavior of high-valent uranium species. Its structural diversity, evidenced by multiple reported configurations, makes it a subject of fundamental research into the stability of rare-earth and actinide halides.
Key Properties
Cross-validated computational properties for UBr5, 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 UBr5. 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 UBr5, 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. |
|---|---|---|---|---|---|
| — | — | 1.93 | 0.0000 | -1.504 | — |
| P-1 (No. 2) | triclinic | 0.58 | 0.0000 | -4.941 | 4.70 |
| P-1 (No. 2) | triclinic | 0.31 | 0.0000 | -1.255 | — |
| P-1 (No. 2) | triclinic | 0.20 | 3.4726 | -1.468 | 3.96 |
| P-1 (No. 2) | triclinic | — | — | — | 5.07 |
| P-1 (No. 2) | triclinic | — | — | — | 4.02 |
| P-1 (No. 2) | triclinic | — | — | — | 4.06 |
| P-1 (No. 2) | triclinic | — | — | — | 3.96 |
Applications
Where UBr5 is used.
Frequently Asked Questions
Common questions about UBr5, answered from cross-validated data.
What is UBr5?
UBr5 is a thermodynamically stable semiconducting uranium bromide compound used in fundamental actinide research.
What is UBr5 used for?
What is the band gap of UBr5?
Is UBr5 a metal, semiconductor, or insulator?
Is UBr5 thermodynamically stable?
What is the crystal structure of UBr5?
What is the density of UBr5?
How many polymorphs of UBr5 are known?
What elements does UBr5 contain?
Where does the data for UBr5 come from?
How It Compares
As a specialized actinide halide, UBr5 represents a unique point in the landscape of uranium-bromine chemistry, serving as a benchmark for the stability of higher-valent uranium halides in the absence of other closely related pentavalent counterparts.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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