CuBrO2
CuBrO2 is a metastable semiconducting spinel oxide used in specialized catalytic research.
About CuBrO2
CuBrO2 is a metastable inorganic compound that functions as a semiconducting material within the broader family of spinel oxide catalysts. Its electronic structure and structural flexibility make it an intriguing candidate for specialized catalytic applications where specific redox behaviors are required.
Because it exists in a metastable state, this compound offers unique reactivity profiles compared to more thermodynamically robust oxides. It is primarily studied for its potential to facilitate chemical transformations in complex catalytic environments where electronic tuning is essential for performance.
Key Properties
Cross-validated computational properties for CuBrO2, aggregated across 2 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 CuBrO2. 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 CuBrO2, 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/m (No. 12) | monoclinic | 0.00 | 0.0399 | -4.463 | 5.27 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0637 | -0.305 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0693 | -0.300 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0738 | -4.429 | 5.54 |
| C2221 (No. 20) | orthorhombic | 0.83 | 0.1374 | -0.232 | — |
| C2221 (No. 20) | orthorhombic | 0.38 | 0.1612 | -0.208 | — |
| P1 (No. 1) | triclinic | 0.89 | 0.3000 | -4.203 | 3.65 |
| C2221 (No. 20) | orthorhombic | 0.44 | 0.3289 | -4.174 | 3.79 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.73 |
| P1 (No. 1) | triclinic | — | — | — | 3.77 |
| P1 (No. 1) | triclinic | — | — | — | 3.65 |
| R-3m (No. 166) | trigonal | — | — | — | 5.73 |
Applications
Where CuBrO2 is used.
Frequently Asked Questions
Common questions about CuBrO2, answered from cross-validated data.
What is CuBrO2?
CuBrO2 is a metastable semiconducting spinel oxide used in specialized catalytic research.
What is CuBrO2 used for?
What is the band gap of CuBrO2?
Is CuBrO2 a metal, semiconductor, or insulator?
Is CuBrO2 thermodynamically stable?
What is the crystal structure of CuBrO2?
What is the density of CuBrO2?
How many polymorphs of CuBrO2 are known?
What elements does CuBrO2 contain?
Where does the data for CuBrO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized binary oxides such as CuO, NiO, or ZnO, CuBrO2 occupies a more specialized niche as a metastable phase. While traditional spinels like MgAl2O4 are valued for their structural rigidity, CuBrO2 provides a distinct electronic character that differentiates it from both simple binary oxides and complex perovskite-structured catalysts like LaMnO3 or LaAlO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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