SmS2
SmS2 is a stable, semiconducting compound formed from samarium and sulfur that is frequently studied for its structural properties.
About SmS2
SmS2 is a semiconducting compound composed of samarium and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the samarium-sulfur chemical space, offering consistent structural integrity for experimental and theoretical investigation. Its electronic character suggests potential utility in specialized semiconductor applications where rare-earth metal sulfides are required. The material is characterized by a significant degree of structural diversity, as evidenced by its presence in multiple crystallographic databases, highlighting its importance as a subject of ongoing condensed matter research. Its stability makes it a reliable candidate for studies involving electronic transport and magnetic phenomena.
Key Properties
Cross-validated computational properties for SmS2, aggregated across 3 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 SmS2. 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 SmS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.53 | 0.0000 | -1.934 | — |
| P21/c (No. 14) | monoclinic | 0.53 | 0.0000 | -6.402 | 5.56 |
| P21/c (No. 14) | monoclinic | 0.35 | 0.0000 | -1.920 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0515 | -1.868 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0694 | -6.333 | 5.68 |
| — | — | 0.00 | 0.4837 | -1.451 | — |
| — | — | 0.00 | 0.8531 | -1.081 | — |
| — | — | 0.00 | 1.5743 | -0.360 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 1.5813 | -4.821 | 5.83 |
| Cm (No. 8) | monoclinic | — | — | — | 3.93 |
| Cm (No. 8) | monoclinic | — | — | — | 3.86 |
| C2 (No. 5) | monoclinic | — | — | — | 6.78 |
Applications
Where SmS2 is used.
Frequently Asked Questions
Common questions about SmS2, answered from cross-validated data.
What is SmS2?
SmS2 is a stable, semiconducting compound formed from samarium and sulfur that is frequently studied for its structural properties.
What is SmS2 used for?
What is the band gap of SmS2?
Is SmS2 a metal, semiconductor, or insulator?
Is SmS2 thermodynamically stable?
What is the crystal structure of SmS2?
What is the density of SmS2?
How many polymorphs of SmS2 are known?
What elements does SmS2 contain?
Where does the data for SmS2 come from?
How It Compares
As a distinct member of the samarium sulfide family, SmS2 serves as a foundational reference point for understanding the phase stability and electronic behavior of rare-earth chalcogenides. Without direct structural analogs in this immediate context, it stands as a unique example of how samarium and sulfur can arrange into a highly stable, semiconducting lattice.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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