CrCuS2
CrCuS2 is a metastable semiconducting sulfide composed of chromium, copper, and sulfur.
About CrCuS2
CrCuS2 is a ternary sulfide compound characterized by its semiconducting electronic nature. As a metastable material, it represents a complex structural arrangement of chromium, copper, and sulfur atoms that requires specific synthesis conditions to stabilize.
Its existence across multiple structural databases highlights its significance in solid-state chemistry. Researchers study this compound to understand the interplay between its transition metal components and chalcogenide framework, which is essential for developing new functional materials.
Key Properties
Cross-validated computational properties for CrCuS2, 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 CrCuS2. 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 CrCuS2, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.37 | 0.0000 | -0.578 | — |
| R3m (No. 160) | trigonal | 0.37 | 0.0001 | -0.578 | — |
| — | — | 0.35 | 0.0360 | -0.657 | — |
| R3m (No. 160) | trigonal | 0.22 | 0.0375 | -6.275 | 4.57 |
| — | — | 0.00 | 0.0720 | -0.621 | — |
| — | — | 0.00 | 0.1382 | -0.555 | — |
| — | — | 0.00 | 0.1389 | -0.554 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.1681 | -0.410 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.2230 | -6.090 | 4.99 |
| R3m (No. 160) | trigonal | 0.00 | 0.2546 | -6.058 | 3.97 |
| — | — | 0.00 | 0.5859 | -0.107 | — |
| R3m (No. 160) | trigonal | — | — | — | 4.56 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrCuS2.
Frequently Asked Questions
Common questions about CrCuS2, answered from cross-validated data.
What is CrCuS2?
CrCuS2 is a metastable semiconducting sulfide composed of chromium, copper, and sulfur.
What is the band gap of CrCuS2?
Is CrCuS2 a metal, semiconductor, or insulator?
Is CrCuS2 thermodynamically stable?
What is the crystal structure of CrCuS2?
How many polymorphs of CrCuS2 are known?
How is CrCuS2 synthesized?
What elements does CrCuS2 contain?
Where does the data for CrCuS2 come from?
How It Compares
As a ternary sulfide, CrCuS2 occupies a niche position in the landscape of semiconducting materials. While it lacks direct structural siblings in this specific classification, it serves as a critical case study for understanding metastability in transition metal-based chalcogenides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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