CuS2
Copper disulfide · Cupric disulfide
CuS2 is a metallic copper-sulfur compound known for its structural variety and potential utility in electrochemical and electronic applications.
About Copper disulfide
Copper disulfide is a metallic compound characterized by its sulfur-rich stoichiometry. As a near-hull material, it is considered thermodynamically accessible and is supported by a significant body of structural data, reflecting its complex coordination chemistry.
Its metallic nature makes it a subject of interest for researchers investigating conductive inorganic materials. The compound's ability to exist in numerous structural configurations allows for versatile applications in electrochemical systems and advanced material synthesis.
Key Properties
Cross-validated computational properties for Copper disulfide, 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 CuS2. 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 CuS2, 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 | 0.0000 | -0.293 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0000 | -0.200 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0015 | -0.198 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0015 | -0.198 | — |
| — | — | 0.00 | 0.0034 | -0.290 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0049 | -9.152 | 4.33 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0091 | -9.148 | 4.39 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0390 | -0.161 | — |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0397 | -9.117 | 3.83 |
| — | — | 0.98 | 0.0845 | -0.209 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0997 | -9.057 | 3.54 |
| P-4m2 (No. 115) | tetragonal | 0.00 | 0.5369 | -8.620 | 4.03 |
Applications
Where Copper disulfide is used.
Frequently Asked Questions
Common questions about Copper disulfide, answered from cross-validated data.
What is CuS2?
CuS2 is a metallic copper-sulfur compound known for its structural variety and potential utility in electrochemical and electronic applications.
What is CuS2 used for?
What is the band gap of CuS2?
Is CuS2 a metal, semiconductor, or insulator?
Is CuS2 thermodynamically stable?
What is the crystal structure of CuS2?
What is the density of CuS2?
How many polymorphs of CuS2 are known?
What elements does CuS2 contain?
Where does the data for CuS2 come from?
How It Compares
As a standalone member of the copper-sulfur system, CuS2 serves as a critical reference point for understanding the transition between simple binary sulfides and more complex polysulfides, highlighting the unique structural flexibility inherent in 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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