CdS2
CdS2 is a metastable semiconductor compound composed of cadmium and sulfur that is primarily studied for its structural properties and electronic potential.
About CdS2
CdS2 is a semiconducting member of the II-VI compound family, characterized by its distinct stoichiometry compared to more common binary chalcogenides. As a metastable material, it represents a specialized phase that offers researchers insight into the complex bonding behaviors of cadmium and sulfur under varying synthetic conditions.
Its existence is supported by a significant body of structural data, highlighting its role in the broader study of chalcogenide semiconductors. While it does not share the widespread industrial ubiquity of its more stable counterparts, it serves as a critical subject for fundamental investigations into phase stability and electronic band engineering.
Key Properties
Cross-validated computational properties for CdS2, aggregated across 4 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 CdS2. 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 CdS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.25 | 0.0026 | -0.524 | — |
| Pa-3 (No. 205) | cubic | 1.14 | 0.0348 | -0.418 | — |
| Pa-3 (No. 205) | cubic | 1.16 | 0.0508 | -12.525 | 4.57 |
| — | — | 0.00 | 0.5955 | 0.069 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6955 | 0.243 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.8098 | 0.357 | — |
| — | — | 0.00 | 1.0038 | 0.477 | — |
| — | — | 0.00 | 1.1328 | 0.606 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.96 |
| P-1 (No. 2) | triclinic | — | — | — | 5.14 |
| P-1 (No. 2) | triclinic | — | — | — | 4.35 |
| P-1 (No. 2) | triclinic | — | — | — | 2.47 |
Applications
Where CdS2 is used.
Frequently Asked Questions
Common questions about CdS2, answered from cross-validated data.
What is CdS2?
CdS2 is a metastable semiconductor compound composed of cadmium and sulfur that is primarily studied for its structural properties and electronic potential.
What is CdS2 used for?
What is the band gap of CdS2?
Is CdS2 a metal, semiconductor, or insulator?
Is CdS2 thermodynamically stable?
What is the crystal structure of CdS2?
How many polymorphs of CdS2 are known?
What elements does CdS2 contain?
Where does the data for CdS2 come from?
How It Compares
Within the ii-vi semiconductors class.
Unlike the highly stable and widely utilized CdS, which serves as a standard window layer in thin-film photovoltaics, CdS2 exists in a metastable state that distinguishes it from the more conventional binary semiconductors like CdTe, CdSe, and ZnS. Its unique structural configuration provides a contrasting electronic environment to these established materials, making it a valuable system for exploring non-equilibrium phases in the II-VI semiconductor class.
Related Compounds
Other II-VI Semiconductors in the database.
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.
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