SCl
SCl is a stable, semiconducting sulfur-chlorine compound characterized by a high degree of structural documentation.
About SCl
SCl is a binary compound composed of sulfur and chlorine that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a well-defined chemical arrangement within its elemental system.
With a significant number of reported structures across various databases, this material serves as a subject of interest for researchers investigating the bonding characteristics and structural diversity of sulfur-halide systems. Its stability profile makes it a notable entry in materials informatics.
Key Properties
Cross-validated computational properties for SCl, 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 SCl. 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 SCl, 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. |
|---|---|---|---|---|---|
| Fdd2 (No. 43) | orthorhombic | 2.88 | 0.0000 | -3.467 | 1.93 |
| — | — | 2.71 | 0.0000 | -0.474 | — |
| Fdd2 (No. 43) | orthorhombic | 2.53 | 0.0000 | -0.167 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.7582 | 0.591 | — |
| — | — | 0.00 | 1.0817 | 0.608 | — |
| — | — | 0.00 | 1.0833 | 0.610 | — |
| — | — | 0.00 | 1.1739 | 0.700 | — |
| — | — | 0.00 | 1.3139 | 0.840 | — |
| — | — | 0.00 | 1.3380 | 0.864 | — |
| — | — | 0.00 | 1.3567 | 0.883 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.23 |
| P1 (No. 1) | triclinic | — | — | — | 2.44 |
Frequently Asked Questions
Common questions about SCl, answered from cross-validated data.
What is SCl?
SCl is a stable, semiconducting sulfur-chlorine compound characterized by a high degree of structural documentation.
What is the band gap of SCl?
Is SCl a metal, semiconductor, or insulator?
Is SCl thermodynamically stable?
What is the crystal structure of SCl?
What is the density of SCl?
How many polymorphs of SCl are known?
What elements does SCl contain?
Where does the data for SCl come from?
How It Compares
As a distinct binary sulfur-chlorine compound, SCl occupies a unique position in the landscape of sulfur halides, serving as a foundational reference point for understanding the structural and electronic trends within this specific chemical family.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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