W2Se3S
W2Se3S is a semiconducting tungsten-based chalcogenide that is considered a viable candidate for experimental synthesis.
About W2Se3S
W2Se3S is a complex tungsten-based chalcogenide that exhibits semiconducting electronic behavior. Its composition, blending selenium and sulfur, positions it as a unique candidate for material design within the broader family of transition metal dichalcogenide-related structures.
As a near-hull material, this compound is considered a promising target for experimental synthesis. Its structural versatility is highlighted by its presence in multiple databases, suggesting that it could serve as a functional building block in next-generation semiconductor devices.
Key Properties
Cross-validated computational properties for W2Se3S, 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 W2Se3S. 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 W2Se3S, 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. |
|---|---|---|---|---|---|
| — | — | 1.69 | 0.0026 | -0.673 | — |
| — | — | 1.69 | 0.0029 | -0.673 | — |
| — | — | 1.37 | 0.0087 | -0.667 | — |
| P3m1 (No. 156) | trigonal | 0.52 | 0.0921 | -0.602 | — |
| P3m1 (No. 156) | trigonal | 0.48 | 0.0923 | -0.602 | — |
| P3m1 (No. 156) | trigonal | 0.63 | 0.2470 | -26.044 | 6.04 |
| P3m1 (No. 156) | trigonal | 0.93 | 0.2475 | -26.043 | 6.04 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.29 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.04 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.04 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.11 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.11 |
Applications
Where W2Se3S is used.
Frequently Asked Questions
Common questions about W2Se3S, answered from cross-validated data.
What is W2Se3S?
W2Se3S is a semiconducting tungsten-based chalcogenide that is considered a viable candidate for experimental synthesis.
What is W2Se3S used for?
What is the band gap of W2Se3S?
Is W2Se3S a metal, semiconductor, or insulator?
Is W2Se3S thermodynamically stable?
What is the crystal structure of W2Se3S?
How many polymorphs of W2Se3S are known?
What elements does W2Se3S contain?
Where does the data for W2Se3S come from?
How It Compares
As a unique ternary chalcogenide, W2Se3S occupies a specialized niche in materials science. Unlike simpler binary tungsten chalcogenides, the integration of both sulfur and selenium allows for the fine-tuning of electronic properties, making it a valuable subject for researchers exploring complex stoichiometry in semiconducting 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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