MoWSeS3
MoWSeS3 is a metastable semiconducting compound composed of molybdenum, tungsten, selenium, and sulfur.
About MoWSeS3
MoWSeS3 is a complex inorganic compound characterized by its semiconducting nature. As a metastable phase, it represents a unique structural arrangement of molybdenum, tungsten, sulfur, and selenium, offering intriguing possibilities for electronic and optoelectronic material design.
This material is of significant interest to researchers investigating tunable properties in transition metal dichalcogenide-related systems. Its existence within a diverse landscape of reported structures highlights its relevance in the ongoing study of synthetic inorganic chemistry.
Key Properties
Cross-validated computational properties for MoWSeS3, aggregated across 2 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 MoWSeS3. 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 MoWSeS3, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 0.77 | 0.1070 | -0.827 | — |
| P3m1 (No. 156) | trigonal | 0.71 | 0.1071 | -0.827 | — |
| P3m1 (No. 156) | trigonal | 0.71 | 0.1072 | -0.827 | — |
| P3m1 (No. 156) | trigonal | 0.72 | 0.1073 | -0.826 | — |
| P3m1 (No. 156) | trigonal | 0.68 | 0.1075 | -0.826 | — |
| P3m1 (No. 156) | trigonal | 0.54 | 0.1121 | -20.068 | 4.63 |
| P3m1 (No. 156) | trigonal | 0.55 | 0.1121 | -20.068 | 4.63 |
| P3m1 (No. 156) | trigonal | 0.60 | 0.1123 | -20.067 | 4.63 |
| P3m1 (No. 156) | trigonal | 0.55 | 0.1125 | -20.067 | 4.63 |
| P3m1 (No. 156) | trigonal | 0.60 | 0.1126 | -20.067 | 4.63 |
| P3m1 (No. 156) | trigonal | 0.61 | 0.1127 | -20.067 | 4.63 |
| P3m1 (No. 156) | trigonal | 0.78 | 0.1226 | -0.811 | — |
Applications
Where MoWSeS3 is used.
Frequently Asked Questions
Common questions about MoWSeS3, answered from cross-validated data.
What is MoWSeS3?
MoWSeS3 is a metastable semiconducting compound composed of molybdenum, tungsten, selenium, and sulfur.
What is MoWSeS3 used for?
What is the band gap of MoWSeS3?
Is MoWSeS3 a metal, semiconductor, or insulator?
Is MoWSeS3 thermodynamically stable?
What is the crystal structure of MoWSeS3?
How many polymorphs of MoWSeS3 are known?
What elements does MoWSeS3 contain?
Where does the data for MoWSeS3 come from?
How It Compares
As a unique member of its structural family, MoWSeS3 serves as a specialized example of mixed-anion and mixed-cation systems. It occupies a distinct space in materials research where the interplay between different chalcogens and transition metals allows for the exploration of non-equilibrium phases that are not found in simpler, binary counterparts.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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