Mo3S4
Mo3S4 is a metastable, semimetallic transition-metal dichalcogenide used primarily in fundamental materials science research.
About Mo3S4
Mo3S4 is a metastable transition-metal dichalcogenide characterized by its near-zero-gap, semimetallic electronic structure. This compound represents a distinct structural arrangement within the molybdenum-sulfur system, offering unique pathways for investigating electronic behavior in low-dimensional materials.
Due to its metastable nature and diverse structural variations, this material is a subject of significant interest in fundamental condensed matter research. It serves as a critical component in studies aimed at understanding the relationship between atomic configuration and electronic properties in transition-metal-based chalcogenides.
Key Properties
Cross-validated computational properties for Mo3S4, aggregated across 5 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 Mo3S4. 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 Mo3S4, 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 | 0.0637 | -0.844 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0648 | -16.528 | 5.05 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0731 | -0.751 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0860 | -0.738 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.1104 | -16.482 | 6.03 |
| — | — | 0.00 | 0.1228 | -0.785 | — |
| P-1 (No. 2) | triclinic | 0.10 | 0.6924 | -15.900 | 3.35 |
| P-1 (No. 2) | triclinic | — | — | — | 4.57 |
| P-1 (No. 2) | triclinic | — | — | — | 6.03 |
| P-1 (No. 2) | triclinic | — | — | — | 6.11 |
| P-1 (No. 2) | triclinic | — | — | — | 6.79 |
| P-1 (No. 2) | triclinic | — | — | — | 4.18 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mo3S4.
Applications
Where Mo3S4 is used.
Frequently Asked Questions
Common questions about Mo3S4, answered from cross-validated data.
What is Mo3S4?
Mo3S4 is a metastable, semimetallic transition-metal dichalcogenide used primarily in fundamental materials science research.
What is Mo3S4 used for?
What is the band gap of Mo3S4?
Is Mo3S4 a metal, semiconductor, or insulator?
Is Mo3S4 thermodynamically stable?
What is the crystal structure of Mo3S4?
How many polymorphs of Mo3S4 are known?
How is Mo3S4 synthesized?
What elements does Mo3S4 contain?
Where does the data for Mo3S4 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely utilized semiconducting MoS2, which is a staple in optoelectronics and catalysis, Mo3S4 exhibits a semimetallic character that sets it apart from the more conventional dichalcogenides in its class. While MoS2 and MoSe2 are typically studied for their stable, layered semiconducting properties, Mo3S4 provides a different structural perspective, acting as a more complex, less common variant within the broader family of molybdenum-based chalcogenides.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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