AuBrO2
AuBrO2 is a semiconducting gold-bromine-oxygen compound characterized by its metastable nature and structural complexity.
About AuBrO2
AuBrO2 is a complex inorganic compound featuring gold, bromine, and oxygen. As a semiconducting material, it represents a unique intersection of noble metal chemistry and halogen-oxide coordination, offering a distinct electronic profile for exploratory research in solid-state physics.
While the compound is currently categorized as thermodynamically unstable relative to its constituent elements, its existence across multiple structural databases highlights its significance in computational materials discovery. It serves as a subject of interest for researchers investigating metastable phases and potential synthetic pathways for gold-based functional materials.
Key Properties
Cross-validated computational properties for AuBrO2, 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 AuBrO2. 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 AuBrO2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.00 | 0.1059 | -0.006 | — |
| C2221 (No. 20) | orthorhombic | 0.68 | 0.1150 | 0.003 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2764 | -3.819 | 5.48 |
| C2221 (No. 20) | orthorhombic | 0.71 | 0.3140 | -3.781 | 5.77 |
| P-1 (No. 2) | triclinic | — | — | — | 6.60 |
| P-1 (No. 2) | triclinic | — | — | — | 6.82 |
| P-1 (No. 2) | triclinic | — | — | — | 7.55 |
Applications
Where AuBrO2 is used.
Frequently Asked Questions
Common questions about AuBrO2, answered from cross-validated data.
What is AuBrO2?
AuBrO2 is a semiconducting gold-bromine-oxygen compound characterized by its metastable nature and structural complexity.
What is AuBrO2 used for?
What is the band gap of AuBrO2?
Is AuBrO2 a metal, semiconductor, or insulator?
Is AuBrO2 thermodynamically stable?
What is the crystal structure of AuBrO2?
How many polymorphs of AuBrO2 are known?
What elements does AuBrO2 contain?
Where does the data for AuBrO2 come from?
How It Compares
As a unique gold-bromine-oxygen species, this compound stands as a distinct entry in the landscape of complex inorganic materials. Without direct structural siblings, it occupies a specialized niche, serving as a primary case study for understanding the stability and electronic behavior of gold-based semiconducting oxides in high-energy configurations.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze AuBrO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →