SiS2
Silicon disulfide · Silicon(IV) sulfide
Silicon disulfide is a stable, insulating inorganic compound composed of silicon and sulfur that is widely studied for its structural properties.
About Silicon disulfide
Silicon disulfide is a thermodynamically stable compound that exists as a wide-gap insulator. Its unique structural chemistry is highlighted by its presence on the convex hull, indicating significant stability under standard conditions.
This material is a subject of extensive structural investigation, with numerous reported configurations across scientific databases. Its insulating electronic character and distinct bonding architecture make it a valuable subject for research into silicon-sulfur chemistry and specialized materials development.
Key Properties
Cross-validated computational properties for Silicon disulfide, 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 SiS2. 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 SiS2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 3.09 | 0.0000 | -0.680 | — |
| Ibam (No. 72) | orthorhombic | 3.08 | 0.0000 | -9.030 | 1.95 |
| — | — | 3.02 | 0.0000 | -0.861 | — |
| — | — | 0.00 | 0.0010 | -0.860 | — |
| P21/c (No. 14) | monoclinic | 3.38 | 0.0030 | -9.027 | 2.10 |
| — | — | 2.98 | 0.0058 | -0.855 | — |
| Ibam (No. 72) | orthorhombic | 2.73 | 0.0096 | -0.671 | — |
| I-42d (No. 122) | tetragonal | 3.30 | 0.0195 | -9.011 | 2.28 |
| — | — | 2.97 | 0.0242 | -0.837 | — |
| — | — | 0.00 | 0.0424 | -0.819 | — |
| P21/c (No. 14) | monoclinic | 2.88 | 0.0444 | -8.986 | 2.19 |
| — | — | 3.16 | 0.0446 | -0.816 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting SiS2.
Applications
Where Silicon disulfide is used.
Frequently Asked Questions
Common questions about Silicon disulfide, answered from cross-validated data.
What is SiS2?
Silicon disulfide is a stable, insulating inorganic compound composed of silicon and sulfur that is widely studied for its structural properties.
What is SiS2 used for?
What is the band gap of SiS2?
Is SiS2 a metal, semiconductor, or insulator?
Is SiS2 thermodynamically stable?
What is the crystal structure of SiS2?
What is the density of SiS2?
How many polymorphs of SiS2 are known?
How is SiS2 synthesized?
What elements does SiS2 contain?
Where does the data for SiS2 come from?
How It Compares
As a distinct silicon-based chalcogenide, silicon disulfide serves as a foundational reference point for sulfur-containing inorganic compounds. Its stability and insulating nature distinguish it from more conductive or reactive chalcogenide systems, positioning it as a key material for understanding the bonding behavior of group 14 elements with sulfur.
Data sources & attribution
- 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)
- 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)
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