CeS2
CeS2 is a thermodynamically stable, metallic cerium sulfide compound known for its structural versatility.
About CeS2
CeS2 is a metallic cerium sulfide that maintains a robust structural configuration. As a thermodynamically stable phase located on the convex hull, it represents a reliable material for fundamental studies in rare-earth chalcogenide chemistry.
Its metallic character distinguishes it from many typical insulating sulfides, making it a subject of interest for electronic and structural investigations. With a high degree of structural diversity reported across multiple databases, it serves as a key reference point for understanding cerium-sulfur bonding environments.
Key Properties
Cross-validated computational properties for CeS2, 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 CeS2. 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 CeS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.59 | 0.0000 | -1.932 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -1.910 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -17.686 | 5.03 |
| — | — | 0.61 | 0.0002 | -1.932 | — |
| — | — | 0.59 | 0.0004 | -1.932 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0009 | -17.685 | 5.02 |
| — | — | 0.42 | 0.0011 | -1.931 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0191 | -1.891 | — |
| — | — | 0.00 | 0.0860 | -1.846 | — |
| — | — | 0.00 | 0.0860 | -1.846 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1035 | -17.582 | 5.31 |
| — | — | 0.00 | 0.2790 | -1.653 | — |
Applications
Where CeS2 is used.
Frequently Asked Questions
Common questions about CeS2, answered from cross-validated data.
What is CeS2?
CeS2 is a thermodynamically stable, metallic cerium sulfide compound known for its structural versatility.
What is CeS2 used for?
What is the band gap of CeS2?
Is CeS2 a metal, semiconductor, or insulator?
Is CeS2 thermodynamically stable?
How many polymorphs of CeS2 are known?
What elements does CeS2 contain?
Where does the data for CeS2 come from?
How It Compares
As a standalone representative of its class in this context, CeS2 serves as a primary benchmark for metallic rare-earth sulfides, demonstrating high thermodynamic stability that informs the synthesis and behavior of related binary chalcogenide systems.
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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