AuBrO2
This inorganic compound is a gold-based chemical species containing bromine and oxygen. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of complex gold-containing materials.
AuBrO
Overview
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.
0.71 eV
Range across DFT structures
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.
0.276 eV/atom
Best (lowest) across sources
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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 3 space groups
Crystallography
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 | 0.2764 | -3.819 | 5.48 |
| C2221 (No. 20) | orthorhombic | 0.71 | 0.3140 | -3.781 | 5.77 |
| C2221 (No. 20) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 6.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.82 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.55 |
Uses
Applications
Where AuBrO2 is used.
Chemical synthesisMaterials science researchCatalysis studies
Reference
Frequently Asked Questions
Common questions about AuBrO2, answered from cross-validated data.
What is AuBrO2?
This inorganic compound is a gold-based chemical species containing bromine and oxygen. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of complex gold-containing materials.
More questions
What is AuBrO2 used for?
AuBrO2 is used in chemical synthesis, materials science research, and catalysis studies.
What is the band gap of AuBrO2?
AuBrO2 has a DFT-computed band gap of 0.71 eV across 7 reported structures.
Is AuBrO2 a metal, semiconductor, or insulator?
With a band gap up to 0.71 eV it is a semiconductor.
Is AuBrO2 thermodynamically stable?
AuBrO2 has a lowest energy above hull of 0.276 eV/atom (above hull).
What is the crystal structure of AuBrO2?
The lowest-energy reported polymorph of AuBrO2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of AuBrO2?
The computed density of the ground-state structure of AuBrO2 is 5.48 g/cm³.
How many polymorphs of AuBrO2 are known?
7 structures of AuBrO2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does AuBrO2 contain?
AuBrO2 contains Au, Br, and O (3 elements).
Where does the data for AuBrO2 come from?
AuBrO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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