CoS2
cobalt disulfide · cobalt pyrites
CoS2 is a stable, metallic cobalt disulfide compound widely studied for its electrochemical properties.
About cobalt disulfide
Cobalt disulfide is a metallic compound that maintains a robust structural integrity, evidenced by its position on the thermodynamic convex hull. Its electronic character as a metal makes it a subject of significant interest for researchers investigating charge transfer and catalytic processes.
With extensive documentation across multiple structural databases, this material is well-characterized and highly stable. Its unique composition allows it to serve as a foundational component in studies concerning transition metal chalcogenides and their potential in energy-related technologies.
Key Properties
Cross-validated computational properties for cobalt 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 CoS2. 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 CoS2, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 0.00 | 0.0000 | -10.222 | 4.85 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0000 | -0.450 | — |
| — | — | 0.00 | 0.0000 | -0.542 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0000 | -0.450 | — |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0019 | -10.220 | 4.87 |
| — | — | 0.00 | 0.0037 | -0.538 | — |
| — | — | 0.00 | 0.0072 | -0.535 | — |
| — | — | 0.00 | 0.0143 | -0.528 | — |
| — | — | 0.00 | 0.0709 | -0.471 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0752 | -0.375 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0752 | -0.375 | — |
| — | — | 0.00 | 0.0863 | -0.456 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CoS2.
Applications
Where cobalt disulfide is used.
Frequently Asked Questions
Common questions about cobalt disulfide, answered from cross-validated data.
What is CoS2?
CoS2 is a stable, metallic cobalt disulfide compound widely studied for its electrochemical properties.
What is CoS2 used for?
What is the band gap of CoS2?
Is CoS2 a metal, semiconductor, or insulator?
Is CoS2 thermodynamically stable?
What is the crystal structure of CoS2?
What is the density of CoS2?
How many polymorphs of CoS2 are known?
How is CoS2 synthesized?
What elements does CoS2 contain?
Where does the data for CoS2 come from?
How It Compares
As a thermodynamically stable metallic sulfide, this compound represents a well-defined benchmark for transition metal-based materials, offering a reliable structural profile for comparative studies in materials science.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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