MoS6
MoS6 is a metastable, sulfur-rich transition-metal compound that exhibits semiconducting properties.
About MoS6
MoS6 is a sulfur-rich member of the transition-metal dichalcogenide family, characterized by a higher sulfur-to-molybdenum ratio than typical stable phases. It exhibits a semiconducting electronic profile, making it a subject of interest for researchers exploring non-stoichiometric metal sulfides.
Due to its position above the thermodynamic hull, this compound is considered metastable, reflecting the synthetic challenges in stabilizing such high-sulfur configurations. It remains a notable entry in structural databases, representing the diverse compositional space accessible within molybdenum-sulfur systems.
Key Properties
Cross-validated computational properties for MoS6, 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 MoS6. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for MoS6, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for MoS6, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.22 | 1.2937 | -9.731 | 0.13 |
| P1 (No. 1) | triclinic | — | — | — | 2.60 |
| P1 (No. 1) | triclinic | — | — | — | 4.50 |
| P1 (No. 1) | triclinic | — | — | — | 3.64 |
| P1 (No. 1) | triclinic | — | — | — | 3.49 |
| P1 (No. 1) | triclinic | — | — | — | 2.48 |
| P1 (No. 1) | triclinic | — | — | — | 4.60 |
| P1 (No. 1) | triclinic | — | — | — | 2.33 |
| P1 (No. 1) | triclinic | — | — | — | 4.00 |
| P1 (No. 1) | triclinic | — | — | — | 4.01 |
| P1 (No. 1) | triclinic | — | — | — | 2.90 |
| P1 (No. 1) | triclinic | — | — | — | 3.00 |
Applications
Where MoS6 is used.
Frequently Asked Questions
Common questions about MoS6, answered from cross-validated data.
What is MoS6?
MoS6 is a metastable, sulfur-rich transition-metal compound that exhibits semiconducting properties.
What is MoS6 used for?
What is the band gap of MoS6?
Is MoS6 a metal, semiconductor, or insulator?
Is MoS6 thermodynamically stable?
What is the crystal structure of MoS6?
What is the density of MoS6?
How many polymorphs of MoS6 are known?
What elements does MoS6 contain?
Where does the data for MoS6 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the highly stable and widely utilized MoS2, which serves as the prototypical semiconductor in this class, MoS6 represents a more exotic and less thermodynamically favored stoichiometry. While siblings like MoSe2 and MoS2 are prized for their robust layered structures, MoS6 occupies a more complex structural landscape, highlighting the distinct stability boundaries that exist when moving away from traditional dichalcogenide ratios.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- 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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