ClN2S2
ClN2S2 is a metastable, semiconducting inorganic compound composed of chlorine, nitrogen, and sulfur.
About ClN2S2
ClN2S2 is a complex inorganic compound composed of chlorine, nitrogen, and sulfur. As a semiconducting material, it exhibits electronic properties that place it in a unique category for potential specialized research applications. Its structural diversity is evidenced by multiple reported configurations found in materials databases. The compound is characterized by its position above the thermodynamic stability hull, suggesting it is a metastable phase. This inherent instability makes it a subject of interest for fundamental studies into synthesis pathways and the conditions required to stabilize such complex chemical systems.
Key Properties
Cross-validated computational properties for ClN2S2, 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 ClN2S2. 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 ClN2S2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.60 | 0.2964 | -7.868 | 1.83 |
| No. 0 | unknown | — | — | — | 0.58 |
| — | — | — | — | — | 2.56 |
| — | — | — | — | — | 2.56 |
| — | — | — | — | — | 2.56 |
| — | — | — | — | — | 2.49 |
Applications
Where ClN2S2 is used.
Frequently Asked Questions
Common questions about ClN2S2, answered from cross-validated data.
What is ClN2S2?
ClN2S2 is a metastable, semiconducting inorganic compound composed of chlorine, nitrogen, and sulfur.
What is ClN2S2 used for?
What is the band gap of ClN2S2?
Is ClN2S2 a metal, semiconductor, or insulator?
Is ClN2S2 thermodynamically stable?
What is the crystal structure of ClN2S2?
What is the density of ClN2S2?
How many polymorphs of ClN2S2 are known?
What elements does ClN2S2 contain?
Where does the data for ClN2S2 come from?
How It Compares
As a unique inorganic compound, ClN2S2 occupies a distinct space in materials research. Without direct structural siblings in its immediate class, it serves as an important case study for understanding how nitrogen and sulfur-based frameworks behave when synthesized with halogen components.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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