W2SeS3
W2SeS3 is a semiconducting tungsten-based chalcogenide that is theoretically stable enough to be a target for laboratory synthesis.
About W2SeS3
W2SeS3 is a complex tungsten-based chalcogenide that exhibits semiconducting electronic behavior. Its composition, blending selenium and sulfur with tungsten, positions it as a subject of interest for researchers exploring tunable optoelectronic materials.
As a near-hull material, this compound is considered a strong candidate for experimental synthesis. The presence of multiple reported structures suggests significant structural flexibility, which is vital for developing functional thin-film technologies.
Key Properties
Cross-validated computational properties for W2SeS3, 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 W2SeS3. 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 W2SeS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.89 | 0.0027 | -0.898 | — |
| — | — | 2.05 | 0.0032 | -0.897 | — |
| — | — | 1.55 | 0.0095 | -0.891 | — |
| P3m1 (No. 156) | trigonal | 0.75 | 0.0138 | -24.325 | 5.72 |
| P3m1 (No. 156) | trigonal | 0.63 | 0.0144 | -24.324 | 5.73 |
| Cm (No. 8) | monoclinic | 0.66 | 0.1781 | -0.779 | — |
| Cm (No. 8) | monoclinic | 0.69 | 0.1785 | -0.778 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 5.51 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.57 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.40 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.21 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.72 |
Applications
Where W2SeS3 is used.
Frequently Asked Questions
Common questions about W2SeS3, answered from cross-validated data.
What is W2SeS3?
W2SeS3 is a semiconducting tungsten-based chalcogenide that is theoretically stable enough to be a target for laboratory synthesis.
What is W2SeS3 used for?
What is the band gap of W2SeS3?
Is W2SeS3 a metal, semiconductor, or insulator?
Is W2SeS3 thermodynamically stable?
What is the crystal structure of W2SeS3?
What is the density of W2SeS3?
How many polymorphs of W2SeS3 are known?
What elements does W2SeS3 contain?
Where does the data for W2SeS3 come from?
How It Compares
As a unique tungsten-based ternary chalcogenide, W2SeS3 serves as a specialized member of the broader family of transition metal dichalcogenides and related complexes, offering a distinct stoichiometry that differentiates it from simpler binary 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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