MoS3
molybdenum trisulfide · molybdenum sulfide
Molybdenum trisulfide is a semiconducting transition-metal compound characterized by its metastable nature and diverse structural possibilities.
About molybdenum trisulfide
Molybdenum trisulfide is a semiconducting transition-metal dichalcogenide that occupies a distinct position in inorganic chemistry. While it shares elemental components with more common sulfides, its unique stoichiometry and structural configuration make it a subject of significant interest for researchers investigating non-stoichiometric metal-sulfur systems.
Due to its position above the thermodynamic hull, this compound is considered metastable, which drives extensive investigation into its synthesis and phase transformation pathways. Its structural complexity is highlighted by the large number of reported configurations, reflecting its versatility in experimental material science.
Key Properties
Cross-validated computational properties for molybdenum trisulfide, aggregated across 4 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 MoS3. 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 MoS3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.2559 | -0.539 | — |
| — | — | 0.00 | 0.2795 | -0.515 | — |
| — | — | 0.00 | 0.2924 | -0.502 | — |
| P21/m (No. 11) | monoclinic | 0.73 | 0.3029 | -12.965 | 3.05 |
| P21/m (No. 11) | monoclinic | 0.44 | 0.3778 | -0.348 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.6022 | -12.666 | 3.72 |
| — | — | 0.00 | 1.0613 | 0.267 | — |
| — | — | 0.00 | 1.0622 | 0.268 | — |
| P1 (No. 1) | triclinic | 0.01 | 1.4967 | -11.771 | 1.15 |
| — | — | 0.00 | 1.5107 | 0.716 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.52 |
| P1 (No. 1) | triclinic | — | — | — | 3.40 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MoS3.
Applications
Where molybdenum trisulfide is used.
Patent Landscape
1 patent reference MoS3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4490339 | Process for recovering tungsten from MoS.sub.3 /WS.sub.3 precipitates | — | — |
Frequently Asked Questions
Common questions about molybdenum trisulfide, answered from cross-validated data.
What is MoS3?
Molybdenum trisulfide is a semiconducting transition-metal compound characterized by its metastable nature and diverse structural possibilities.
What is MoS3 used for?
What is the band gap of MoS3?
Is MoS3 a metal, semiconductor, or insulator?
Is MoS3 thermodynamically stable?
What is the crystal structure of MoS3?
What is the density of MoS3?
How many polymorphs of MoS3 are known?
How is MoS3 synthesized?
What elements does MoS3 contain?
Where does the data for MoS3 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the highly stable and widely utilized MoS2, which serves as a benchmark for two-dimensional semiconductors, molybdenum trisulfide exhibits different thermodynamic characteristics and structural diversity. While MoS2 and MoSe2 are prized for their robust layered architectures, MoS3 provides a different chemical profile that is often explored for its potential in catalytic applications and energy storage frameworks where non-stoichiometry can be leveraged.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
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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