Br3Cu3
Copper(I) bromide trimer
This compound is a copper halide that exists as a cluster structure. It is primarily utilized in synthetic chemistry as a catalyst or reagent for various organic transformations.
BrCu
Overview
Key Properties
Cross-validated computational properties for Br3Cu3, 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.
0.17–1.00 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
5 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Br3Cu3, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.49 | 0.0000 | -3.386 | 5.26 |
| I-4m2 (No. 119) | tetragonal | 0.44 | 0.0010 | -3.385 | 5.13 |
| P4/nmm (No. 129) | tetragonal | 1.00 | 0.0018 | -3.384 | 5.31 |
| P63/mmc (No. 194) | hexagonal | 0.43 | 0.0415 | -3.344 | 5.39 |
| Pa-3 (No. 205) | cubic | 0.17 | 0.0615 | -3.324 | 5.72 |
| Fm-3m (No. 225) | cubic | 0.20 | 0.1805 | -3.205 | 6.17 |
| No. 0 | unknown | — | — | — | 1.29 |
| Cm (No. 8) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.51 |
| No. 0 | unknown | — | — | — | 1.72 |
| No. 0 | unknown | — | — | — | 3.06 |
| No. 0 | unknown | — | — | — | 3.07 |
Uses
Applications
Where Br3Cu3 is used.
Organic synthesisCatalysisChemical research
Reference
Frequently Asked Questions
Common questions about Br3Cu3, answered from cross-validated data.
What is Br3Cu3?
This compound is a copper halide that exists as a cluster structure. It is primarily utilized in synthetic chemistry as a catalyst or reagent for various organic transformations.
More questions
What is Br3Cu3 used for?
Br3Cu3 is used in organic synthesis, catalysis, and chemical research.
What is the band gap of Br3Cu3?
Br3Cu3 has a DFT-computed band gap of 0.17–1.00 eV across 26 reported structures.
Is Br3Cu3 a metal, semiconductor, or insulator?
With a band gap up to 1.00 eV it is a semiconductor.
Is Br3Cu3 thermodynamically stable?
Yes — Br3Cu3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Br3Cu3?
The lowest-energy reported polymorph of Br3Cu3 is cubic symmetry, space group F-43m (No. 216).
What is the density of Br3Cu3?
The computed density of the ground-state structure of Br3Cu3 is 5.26 g/cm³.
How many polymorphs of Br3Cu3 are known?
26 structures of Br3Cu3 are reported across 5 databases, spanning 9 distinct space groups.
What elements does Br3Cu3 contain?
Br3Cu3 contains Br and Cu (2 elements).
Where does the data for Br3Cu3 come from?
Br3Cu3 data is cross-referenced from materials_project, cod, aflow, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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