Br1Cl1Cu2
Br1Cl1Cu2 is a semiconducting copper halide compound that exists in a metastable state.
About Br1Cl1Cu2
Br1Cl1Cu2 is a complex inorganic halide compound featuring copper as the primary metallic component. As a semiconducting material, it exhibits electronic properties that distinguish it from simple binary halides, making it a subject of interest for fundamental solid-state research.
Despite its existence in multiple reported structural configurations, the compound is characterized as being thermodynamically above the hull. This suggests that while it can be synthesized under specific conditions, it remains a metastable phase that requires careful handling and precise environmental controls.
Key Properties
Cross-validated computational properties for Br1Cl1Cu2, 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.
Reported Structures
Lowest-energy structures reported for Br1Cl1Cu2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.22 | 0.1861 | -3.338 | 5.58 |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Applications
Where Br1Cl1Cu2 is used.
Frequently Asked Questions
Common questions about Br1Cl1Cu2, answered from cross-validated data.
What is Br1Cl1Cu2?
Br1Cl1Cu2 is a semiconducting copper halide compound that exists in a metastable state.
What is Br1Cl1Cu2 used for?
What is the band gap of Br1Cl1Cu2?
Is Br1Cl1Cu2 a metal, semiconductor, or insulator?
Is Br1Cl1Cu2 thermodynamically stable?
What is the crystal structure of Br1Cl1Cu2?
What is the density of Br1Cl1Cu2?
How many polymorphs of Br1Cl1Cu2 are known?
What elements does Br1Cl1Cu2 contain?
Where does the data for Br1Cl1Cu2 come from?
How It Compares
As a unique copper halide, Br1Cl1Cu2 serves as an intriguing example of compositional complexity in inorganic chemistry. Without direct structural siblings for comparison, it stands as a specialized case study for how halide-based systems can accommodate multiple anionic species within a single lattice to achieve semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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