CuBrO2
Copper bromite is an inorganic compound containing copper, bromine, and oxygen. It is primarily studied in the context of materials science research and synthetic chemistry.
Overview
Key Properties
Cross-validated computational properties for CuBrO2, 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.
0.44–0.89 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.
0.040 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
3 databases, 6 space groups
Crystallography
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 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0738 | -4.429 | 5.54 |
| P1 (No. 1) | triclinic | 0.89 | 0.1665 | -4.337 | 3.65 |
| C2221 (No. 20) | orthorhombic | 0.44 | 0.1954 | -4.308 | 3.79 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.39 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.92 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.73 |
| P1 (No. 1) | Triclinic | — | — | — | 3.77 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 3.87 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 3.79 |
Uses
Applications
Where CuBrO2 is used.
Chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about CuBrO2, answered from cross-validated data.
What is CuBrO2?
Copper bromite is an inorganic compound containing copper, bromine, and oxygen. It is primarily studied in the context of materials science research and synthetic chemistry.
More questions
What is CuBrO2 used for?
CuBrO2 is used in chemical research and materials science studies.
What is the band gap of CuBrO2?
CuBrO2 has a DFT-computed band gap of 0.44–0.89 eV across 26 reported structures.
Is CuBrO2 a metal, semiconductor, or insulator?
With a band gap up to 0.89 eV it is a semiconductor.
Is CuBrO2 thermodynamically stable?
CuBrO2 has a lowest energy above hull of 0.040 eV/atom (metastable).
What is the crystal structure of CuBrO2?
The lowest-energy reported polymorph of CuBrO2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of CuBrO2?
The computed density of the ground-state structure of CuBrO2 is 5.27 g/cm³.
How many polymorphs of CuBrO2 are known?
26 structures of CuBrO2 are reported across 3 databases, spanning 6 distinct space groups.
What elements does CuBrO2 contain?
CuBrO2 contains Br, Cu, and O (3 elements).
Where does the data for CuBrO2 come from?
CuBrO2 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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