CuSe2Br
CuSe2Br is a thermodynamically stable semiconducting ternary compound consisting of copper, selenium, and bromine.
About CuSe2Br
CuSe2Br is a distinct ternary compound composed of copper, selenium, and bromine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement within its chemical system. Its electronic character as a semiconductor makes it an intriguing subject for fundamental materials science investigations. The availability of multiple reported structures across databases highlights its significance as a well-documented phase in solid-state chemistry. Researchers value such stable compounds for their predictable behavior and potential utility in specialized electronic or optoelectronic applications. By providing a stable platform for charge transport, this material serves as a baseline for exploring the interplay between chalcogenide and halide chemistries.
Key Properties
Cross-validated computational properties for CuSe2Br, 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.
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 CuSe2Br. 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 CuSe2Br, 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. |
|---|---|---|---|---|---|
| — | — | 0.86 | 0.0000 | -0.295 | — |
| P21/c (No. 14) | monoclinic | 0.67 | 0.0000 | -0.203 | — |
| P21/c (No. 14) | monoclinic | 0.85 | 0.1149 | -3.530 | 4.72 |
| Cm (No. 8) | monoclinic | — | — | — | 8.50 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.79 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.55 |
Applications
Where CuSe2Br is used.
Frequently Asked Questions
Common questions about CuSe2Br, answered from cross-validated data.
What is CuSe2Br?
CuSe2Br is a thermodynamically stable semiconducting ternary compound consisting of copper, selenium, and bromine.
What is CuSe2Br used for?
What is the band gap of CuSe2Br?
Is CuSe2Br a metal, semiconductor, or insulator?
Is CuSe2Br thermodynamically stable?
What is the crystal structure of CuSe2Br?
How many polymorphs of CuSe2Br are known?
What elements does CuSe2Br contain?
Where does the data for CuSe2Br come from?
How It Compares
As a unique ternary phase, CuSe2Br occupies a specialized niche in materials science, serving as a primary example of stable copper-selenium-bromine coordination. Unlike more common binary semiconductors, its complex stoichiometry allows for distinct structural configurations that are not found in simpler systems, making it a critical reference point for understanding how halogen incorporation influences the electronic landscape of copper-based chalcogenides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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