MoS2
Molybdenum disulfide · Moly, Molybdenite
Molybdenum disulfide is a stable, layered semiconducting compound widely used as a solid lubricant and a key material in semiconductor research.
About Molybdenum disulfide
Molybdenum disulfide is a prominent member of the transition-metal dichalcogenide family, characterized by its semiconducting electronic nature. It is a thermodynamically stable compound that exists in a variety of structural configurations, reflecting its high degree of research interest and data availability in materials science databases.
Due to its layered structure and inherent stability, this material is widely utilized in high-performance lubrication and electronic device research. Its ability to maintain structural integrity under various conditions makes it a foundational material for exploring next-generation optoelectronics and nanoscale circuitry.
Key Properties
Cross-validated computational properties for Molybdenum disulfide, 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 MoS2. 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 MoS2, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 1.20 | 0.0000 | -15.013 | 4.67 |
| P63/mmc (No. 194) | hexagonal | 1.46 | 0.0017 | -15.011 | 4.50 |
| P63/mmc (No. 194) | hexagonal | 1.34 | 0.0024 | -15.010 | 4.59 |
| P-3m1 (No. 164) | trigonal | 1.46 | 0.0037 | -15.009 | 3.51 |
| P-6m2 (No. 187) | hexagonal | 1.51 | 0.0044 | -15.008 | 3.20 |
| P-3m1 (No. 164) | trigonal | 1.55 | 0.0072 | -15.006 | 2.79 |
| P-6m2 (No. 187) | hexagonal | 1.66 | 0.0144 | -14.998 | 1.75 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1664 | -14.846 | 2.67 |
| F-43m (No. 216) | cubic | 0.00 | 0.2675 | -14.745 | 4.81 |
| R-3m (No. 166) | trigonal | 0.00 | 0.2797 | -14.733 | 4.77 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2963 | -14.717 | 4.67 |
| I-42d (No. 122) | tetragonal | 0.04 | 0.6475 | -14.365 | 3.27 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MoS2.
Applications
Where Molybdenum disulfide is used.
Frequently Asked Questions
Common questions about Molybdenum disulfide, answered from cross-validated data.
What is MoS2?
Molybdenum disulfide is a stable, layered semiconducting compound widely used as a solid lubricant and a key material in semiconductor research.
What is MoS2 used for?
What is the band gap of MoS2?
Is MoS2 a metal, semiconductor, or insulator?
Is MoS2 thermodynamically stable?
What is the crystal structure of MoS2?
What is the density of MoS2?
How many polymorphs of MoS2 are known?
How is MoS2 synthesized?
What elements does MoS2 contain?
Where does the data for MoS2 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Within the transition-metal dichalcogenide class, MoS2 stands out as one of the most extensively studied and stable semiconductors, often serving as the benchmark for comparing electronic performance against siblings like MoSe2 or the more complex ReS2. While many members of this group share similar layered architectures, MoS2 is uniquely favored for its abundance and well-documented synthesis pathways compared to less common or more specialized dichalcogenides.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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