SNCl
SNCl is a semiconducting sulfur-nitrogen-chlorine compound that exists as a metastable structure.
About SNCl
SNCl is a complex inorganic compound composed of sulfur, nitrogen, and chlorine. As a semiconducting material, it represents a unique intersection of chalcogen and pnictogen chemistry, drawing interest for its distinct electronic properties within the broader landscape of synthetic chemical systems. The compound is characterized by a notable degree of structural diversity, with multiple reported configurations across various databases. Its position above the thermodynamic hull suggests that it is a metastable species, requiring specific synthetic conditions to stabilize its atomic arrangement.
Key Properties
Cross-validated computational properties for SNCl, 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 SNCl. 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 SNCl, 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. |
|---|---|---|---|---|---|
| — | — | 2.44 | 0.3189 | 0.003 | — |
| P21/m (No. 11) | monoclinic | 2.70 | 0.3869 | -4.704 | 1.80 |
| P21/m (No. 11) | monoclinic | 2.08 | 0.3979 | 0.282 | — |
| Pm (No. 6) | monoclinic | 1.23 | 0.5865 | 0.470 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.1406 | 2.024 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 2.2579 | 2.141 | — |
| P21/m (No. 11) | monoclinic | — | — | — | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.13 |
| P21/m (No. 11) | monoclinic | — | — | — | — |
| P21/m (No. 11) | monoclinic | — | — | — | 2.99 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.24 |
Frequently Asked Questions
Common questions about SNCl, answered from cross-validated data.
What is SNCl?
SNCl is a semiconducting sulfur-nitrogen-chlorine compound that exists as a metastable structure.
What is the band gap of SNCl?
Is SNCl a metal, semiconductor, or insulator?
Is SNCl thermodynamically stable?
What is the crystal structure of SNCl?
What is the density of SNCl?
How many polymorphs of SNCl are known?
What elements does SNCl contain?
Where does the data for SNCl come from?
How It Compares
As a singular entry in this chemical space, SNCl serves as a focal point for understanding the interplay between electronegative halogens and sulfur-nitrogen frameworks. Its semiconducting nature and metastable status distinguish it as a specialized subject for fundamental studies in inorganic synthesis and structural evolution.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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