Cu2Se
berzelianite · dicopper selenide
Cu2Se is a metastable, semimetallic copper selenide known for its extensive structural diversity and potential in electronic materials research.
About berzelianite
Cu2Se is a metastable inorganic compound composed of copper and selenium. Its electronic character is defined as near-zero-gap, placing it in a unique semimetallic regime that influences its behavior in various solid-state environments. The material is highly studied, with a vast array of reported structural configurations across major scientific databases.
Due to its distinct electronic nature, this compound is of significant interest for researchers investigating phase transitions and charge transport phenomena. Its structural complexity and metastability make it a focal point for understanding how copper-chalcogenide systems evolve under different synthesis conditions.
Key Properties
Cross-validated computational properties for berzelianite, aggregated across 6 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 Cu2Se. 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 Cu2Se, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0382 | -0.082 | — |
| P43212 (No. 96) | tetragonal | 0.27 | 0.0526 | -0.055 | — |
| — | — | 0.00 | 0.0547 | -0.065 | — |
| — | — | 0.34 | 0.0596 | -0.060 | — |
| — | — | 0.00 | 0.0712 | -0.049 | — |
| — | — | 0.00 | 0.0723 | -0.048 | — |
| — | — | 0.00 | 0.0806 | -0.039 | — |
| — | — | 0.00 | 0.0821 | -0.038 | — |
| P21/c (No. 14) | monoclinic | 0.08 | 0.0826 | -12.077 | 6.68 |
| Imm2 (No. 44) | orthorhombic | 0.28 | 0.0979 | -0.010 | — |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.1089 | 0.001 | — |
| P43212 (No. 96) | tetragonal | 0.00 | 0.1117 | -12.048 | 6.63 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cu2Se.
Applications
Where berzelianite is used.
Frequently Asked Questions
Common questions about berzelianite, answered from cross-validated data.
What is Cu2Se?
Cu2Se is a metastable, semimetallic copper selenide known for its extensive structural diversity and potential in electronic materials research.
What is Cu2Se used for?
What is the band gap of Cu2Se?
Is Cu2Se a metal, semiconductor, or insulator?
Is Cu2Se thermodynamically stable?
What is the crystal structure of Cu2Se?
How many polymorphs of Cu2Se are known?
How is Cu2Se synthesized?
What elements does Cu2Se contain?
Where does the data for Cu2Se come from?
How It Compares
As a standalone representative of its class in this context, Cu2Se serves as a primary benchmark for investigating the properties of copper-rich selenides. Its semimetallic behavior and structural diversity provide a foundational reference point for exploring the broader landscape of metastable binary 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)
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