CuS
covellite · cupric sulfide
Covellite is a metallic, thermodynamically stable copper sulfide mineral widely studied for its structural diversity and electronic properties.
About covellite
CuS, commonly known as covellite, is a naturally occurring binary sulfide that exhibits distinct metallic character. As a thermodynamically stable phase, it maintains a robust structural integrity that has made it a significant subject of study in solid-state chemistry and materials science.
Its metallic nature distinguishes it from many other simple metal sulfides, influencing its potential utility in electrochemical and optoelectronic devices. With a vast array of reported structures across various databases, it serves as a foundational material for understanding copper-sulfur bonding and phase behavior.
Key Properties
Cross-validated computational properties for covellite, 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 CuS. 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 CuS, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.263 | — |
| — | — | 0.00 | 0.0000 | -0.344 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -9.718 | 4.75 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0001 | -9.718 | 4.75 |
| — | — | 0.00 | 0.0007 | -0.344 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0017 | -0.261 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0099 | -9.708 | 4.62 |
| F-43m (No. 216) | cubic | 0.00 | 0.0102 | -0.253 | — |
| — | — | 0.00 | 0.0191 | -0.325 | — |
| — | — | 0.85 | 0.0276 | -0.317 | — |
| — | — | 0.00 | 0.0300 | -0.314 | — |
| — | — | 0.00 | 0.0359 | -0.308 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuS.
Applications
Where covellite is used.
Patent Landscape
1 patent reference CuS or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6686061 | Steel plate having TiN+CuS precipitates for welded structures, method for manufacturing same and welded struct | — | — |
Frequently Asked Questions
Common questions about covellite, answered from cross-validated data.
What is CuS?
Covellite is a metallic, thermodynamically stable copper sulfide mineral widely studied for its structural diversity and electronic properties.
What is CuS used for?
What is the band gap of CuS?
Is CuS a metal, semiconductor, or insulator?
Is CuS thermodynamically stable?
What is the crystal structure of CuS?
What is the density of CuS?
How many polymorphs of CuS are known?
How is CuS synthesized?
What elements does CuS contain?
Where does the data for CuS come from?
How It Compares
As a prominent and naturally occurring binary sulfide, CuS occupies a unique position in materials science due to its metallic conductivity and high thermodynamic stability, setting a benchmark for other copper-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)
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