MoWS4
MoWS4 is a semiconducting molybdenum tungsten sulfide compound that is theoretically stable and of interest for future electronic material development.
About MoWS4
MoWS4 is a complex sulfide compound composed of molybdenum, tungsten, and sulfur. As a semiconducting material, it represents a unique intersection of transition metal chalcogenide chemistry, offering intriguing electronic properties that arise from the hybridization of its metallic components within a sulfur framework.
This compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and characterization. Its existence across multiple structural databases highlights its significance as a subject of ongoing computational and materials research.
Key Properties
Cross-validated computational properties for MoWS4, 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 MoWS4. 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 MoWS4, 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. |
|---|---|---|---|---|---|
| — | — | 1.90 | 0.0000 | -1.038 | — |
| — | — | 1.56 | 0.0003 | -1.038 | — |
| — | — | 1.56 | 0.0023 | -1.036 | — |
| P3m1 (No. 156) | trigonal | 1.22 | 0.0034 | -19.184 | 4.46 |
| P3m1 (No. 156) | trigonal | 1.20 | 0.0035 | -19.184 | 4.44 |
| P-3m1 (No. 164) | trigonal | 1.19 | 0.0036 | -19.184 | 4.45 |
| P-3m1 (No. 164) | trigonal | 1.25 | 0.0037 | -19.184 | 4.44 |
| P3m1 (No. 156) | trigonal | 1.34 | 0.0073 | -19.180 | 3.57 |
| P-3m1 (No. 164) | trigonal | 0.78 | 0.0690 | -0.928 | — |
| P-3m1 (No. 164) | trigonal | 0.91 | 0.0880 | -0.909 | — |
| Cm (No. 8) | monoclinic | 0.86 | 0.0883 | -0.909 | — |
| P3m1 (No. 156) | trigonal | 0.94 | 0.0884 | -0.909 | — |
Applications
Where MoWS4 is used.
Frequently Asked Questions
Common questions about MoWS4, answered from cross-validated data.
What is MoWS4?
MoWS4 is a semiconducting molybdenum tungsten sulfide compound that is theoretically stable and of interest for future electronic material development.
What is MoWS4 used for?
What is the band gap of MoWS4?
Is MoWS4 a metal, semiconductor, or insulator?
Is MoWS4 thermodynamically stable?
What is the crystal structure of MoWS4?
What is the density of MoWS4?
How many polymorphs of MoWS4 are known?
What elements does MoWS4 contain?
Where does the data for MoWS4 come from?
How It Compares
As a specialized molybdenum tungsten sulfide, MoWS4 occupies a distinct niche in materials science. While it shares structural characteristics with binary transition metal dichalcogenides, its mixed-metal composition allows for unique electronic tuning that is not present in simpler, single-metal counterparts.
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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