AuBr
Gold(I) bromide · Aurous bromide
Gold(I) bromide is a stable, semiconducting inorganic compound consisting of gold and bromine atoms.
About Gold(I) bromide
Gold(I) bromide is a binary inorganic compound composed of gold and bromine. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined stoichiometric arrangement that has been extensively characterized across numerous structural databases.
This material exhibits semiconducting electronic behavior, distinguishing it from more common metallic gold alloys. Its unique electronic structure makes it a subject of interest in materials science, particularly for applications requiring specific gold-halide interactions and stable semiconductor properties.
Key Properties
Cross-validated computational properties for Gold(I) 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 AuBr. 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 AuBr, 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. |
|---|---|---|---|---|---|
| — | — | 1.72 | 0.0000 | -0.278 | — |
| P42/ncm (No. 138) | tetragonal | 1.70 | 0.0000 | -2.858 | 7.83 |
| P42/ncm (No. 138) | tetragonal | 1.50 | 0.0000 | -0.088 | — |
| — | — | 1.93 | 0.0148 | -0.263 | — |
| I41/amd (No. 141) | tetragonal | 1.99 | 0.0178 | -2.841 | 7.81 |
| I41/amd (No. 141) | tetragonal | 1.87 | 0.0186 | -0.070 | — |
| I41/amd (No. 141) | tetragonal | 1.87 | 0.0189 | -0.070 | — |
| I41/amd (No. 141) | tetragonal | 1.87 | 0.0189 | -0.070 | — |
| — | — | 1.76 | 0.0721 | -0.206 | — |
| — | — | 0.00 | 0.2292 | -0.049 | — |
| — | — | 0.00 | 0.2455 | -0.033 | — |
| — | — | 0.00 | 0.2458 | -0.032 | — |
Applications
Where Gold(I) bromide is used.
Frequently Asked Questions
Common questions about Gold(I) bromide, answered from cross-validated data.
What is AuBr?
Gold(I) bromide is a stable, semiconducting inorganic compound consisting of gold and bromine atoms.
What is AuBr used for?
What is the band gap of AuBr?
Is AuBr a metal, semiconductor, or insulator?
Is AuBr thermodynamically stable?
What is the crystal structure of AuBr?
What is the density of AuBr?
How many polymorphs of AuBr are known?
What elements does AuBr contain?
Where does the data for AuBr come from?
How It Compares
As a distinct binary halide, gold(I) bromide serves as a fundamental reference point for gold-based semiconductor research, representing a stable and well-documented stoichiometry within the broader landscape of noble metal halides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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