CrCuSe2
CrCuSe2 is a metastable, semimetallic ternary chalcogenide containing chromium, copper, and selenium.
About CrCuSe2
CrCuSe2 is a complex ternary chalcogenide composed of chromium, copper, and selenium. As a near-zero-gap material, it exhibits semimetallic electronic character that makes it a subject of significant interest for fundamental research into tunable electronic states.
Despite its metastable nature, the compound has been identified across multiple structural databases, reflecting its role as a notable subject for experimental and computational exploration. Its specific arrangement of transition metals and chalcogens provides a distinct platform for investigating charge transport behaviors.
Key Properties
Cross-validated computational properties for CrCuSe2, 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.
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 CrCuSe2. 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 CrCuSe2, 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 | 0.0541 | -0.371 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0554 | -5.789 | 5.86 |
| R3m (No. 160) | trigonal | 0.08 | 0.0638 | -0.352 | — |
| — | — | 0.00 | 0.1691 | -0.255 | — |
| — | — | 0.00 | 0.1692 | -0.255 | — |
| — | — | 0.00 | 0.2429 | -0.182 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.2505 | -5.594 | 5.83 |
| R3m (No. 160) | trigonal | 0.00 | 0.2545 | -0.161 | — |
| — | — | 0.00 | 0.5139 | 0.089 | — |
| R3m (No. 160) | trigonal | — | — | — | 6.01 |
| R3m (No. 160) | trigonal | — | — | — | 6.02 |
| R-3m (No. 166) | trigonal | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrCuSe2.
Applications
Where CrCuSe2 is used.
Frequently Asked Questions
Common questions about CrCuSe2, answered from cross-validated data.
What is CrCuSe2?
CrCuSe2 is a metastable, semimetallic ternary chalcogenide containing chromium, copper, and selenium.
What is CrCuSe2 used for?
What is the band gap of CrCuSe2?
Is CrCuSe2 a metal, semiconductor, or insulator?
Is CrCuSe2 thermodynamically stable?
What is the crystal structure of CrCuSe2?
What is the density of CrCuSe2?
How many polymorphs of CrCuSe2 are known?
How is CrCuSe2 synthesized?
What elements does CrCuSe2 contain?
Where does the data for CrCuSe2 come from?
How It Compares
As a ternary chalcogenide, CrCuSe2 serves as a specialized example of complex metal-selenium systems. Without direct structural siblings in this context, it stands as a representative of metastable, semimetallic phases that challenge conventional stability paradigms in inorganic chemistry.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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