WSCl4
WSCl4 is a thermodynamically stable semiconducting compound containing tungsten, sulfur, and chlorine that is used in fundamental materials research.
About WSCl4
WSCl4 is a complex inorganic compound composed of tungsten, sulfur, and chlorine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that has been extensively documented across multiple crystallographic databases.
Exhibiting semiconducting electronic characteristics, this compound serves as a subject of interest for researchers investigating the intersection of transition metal chalcogenides and halides. Its stability and structural diversity make it a compelling candidate for fundamental studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for WSCl4, 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 WSCl4. 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 WSCl4, 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. |
|---|---|---|---|---|---|
| — | — | 2.12 | 0.0000 | -1.086 | — |
| P-1 (No. 2) | triclinic | 1.70 | 0.0000 | -0.921 | — |
| P-1 (No. 2) | triclinic | 2.01 | 0.0009 | -5.374 | 2.60 |
| P-1 (No. 2) | triclinic | 1.97 | 0.0011 | -5.374 | 2.80 |
| P21/c (No. 14) | monoclinic | 1.97 | 0.0013 | -5.374 | 2.90 |
| P-1 (No. 2) | triclinic | 2.18 | 0.0036 | -14.891 | 3.44 |
| P-1 (No. 2) | triclinic | 1.95 | 0.0038 | -5.371 | 2.83 |
| P-1 (No. 2) | triclinic | 2.32 | 0.0044 | -5.371 | 3.20 |
| P-1 (No. 2) | triclinic | 2.16 | 0.0059 | -5.369 | 3.51 |
| P-1 (No. 2) | triclinic | 1.70 | 0.0067 | -0.914 | — |
| P-1 (No. 2) | triclinic | 2.30 | 0.0078 | -14.887 | 3.23 |
| — | — | 1.93 | 0.0135 | -1.072 | — |
Applications
Where WSCl4 is used.
Frequently Asked Questions
Common questions about WSCl4, answered from cross-validated data.
What is WSCl4?
WSCl4 is a thermodynamically stable semiconducting compound containing tungsten, sulfur, and chlorine that is used in fundamental materials research.
What is WSCl4 used for?
What is the band gap of WSCl4?
Is WSCl4 a metal, semiconductor, or insulator?
Is WSCl4 thermodynamically stable?
What is the crystal structure of WSCl4?
What is the density of WSCl4?
How many polymorphs of WSCl4 are known?
What elements does WSCl4 contain?
Where does the data for WSCl4 come from?
How It Compares
As a unique inorganic entity, WSCl4 occupies a distinct position in materials science research. Unlike more common binary compounds, its multi-element composition allows for complex structural configurations that provide a specialized platform for exploring electronic behavior in mixed-anion systems.
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)
- 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)
- 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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