AuBr3
gold(III) bromide · auric bromide
Gold(III) bromide is a stable, semiconducting gold-bromine compound frequently utilized as a specialized chemical reagent.
About gold(III) bromide
Gold(III) bromide is a distinct inorganic compound composed of gold and bromine. As a thermodynamically stable material located on the convex hull, it exhibits reliable structural integrity that makes it a subject of significant interest in materials science research. Its electronic character is defined as semiconducting, which distinguishes it from purely metallic gold species.
The compound is characterized by a high degree of structural data richness, with numerous documented configurations across major scientific databases. This extensive cataloging underscores its importance as a specialized reagent and precursor in various chemical processes, particularly where the unique coordination chemistry of gold is required.
Key Properties
Cross-validated computational properties for gold(III) bromide, aggregated across 5 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 AuBr3. 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 AuBr3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.79 | 0.0000 | -2.603 | 5.62 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0075 | -0.075 | — |
| C2/m (No. 12) | monoclinic | 0.64 | 0.0187 | -0.064 | — |
| — | — | 0.00 | 0.0235 | -0.222 | — |
| P1 (No. 1) | triclinic | 0.89 | 0.0688 | -0.014 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2320 | 0.149 | — |
| — | — | 0.00 | 0.3318 | 0.086 | — |
| — | — | 0.00 | 0.3708 | 0.125 | — |
| — | — | 0.00 | 0.5821 | 0.337 | — |
| — | — | 0.00 | 0.7232 | 0.478 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.31 |
| Immm (No. 71) | orthorhombic | — | — | — | 8.96 |
Applications
Where gold(III) bromide is used.
Frequently Asked Questions
Common questions about gold(III) bromide, answered from cross-validated data.
What is AuBr3?
Gold(III) bromide is a stable, semiconducting gold-bromine compound frequently utilized as a specialized chemical reagent.
What is AuBr3 used for?
What is the band gap of AuBr3?
Is AuBr3 a metal, semiconductor, or insulator?
Is AuBr3 thermodynamically stable?
What is the crystal structure of AuBr3?
What is the density of AuBr3?
How many polymorphs of AuBr3 are known?
What elements does AuBr3 contain?
Where does the data for AuBr3 come from?
How It Compares
As a specialized gold halide, this compound serves as a critical reference point for understanding the behavior of heavier transition metal bromides. Its stability and semiconducting nature position it as a foundational material for exploring gold-based chemical reactivity in the absence of other directly comparable gold(III) halides in this specific dataset.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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