Mo2SeS3
Mo2SeS3 is a semiconducting ternary molybdenum chalcogenide that is considered thermodynamically stable enough for experimental synthesis.
About Mo2SeS3
Mo2SeS3 is a ternary molybdenum chalcogenide that exhibits semiconducting electronic properties. Its structural configuration places it as a near-hull material, indicating that it is thermodynamically stable enough to be considered a viable target for experimental synthesis and characterization.
Given the diverse landscape of molybdenum-based materials, this compound represents a specialized niche within chalcogenide chemistry. Its potential for synthesis makes it a compelling candidate for researchers investigating new semiconducting phases for future electronic and optoelectronic applications.
Key Properties
Cross-validated computational properties for Mo2SeS3, aggregated across 3 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 Mo2SeS3. 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 Mo2SeS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.15 | 0.0068 | -0.955 | — |
| P3m1 (No. 156) | trigonal | 1.06 | 0.0074 | -15.998 | 5.19 |
| P3m1 (No. 156) | trigonal | 0.79 | 0.0075 | -0.882 | — |
| Amm2 (No. 38) | orthorhombic | 0.79 | 0.0096 | -0.879 | — |
| P3m1 (No. 156) | trigonal | 0.50 | 0.0136 | -15.991 | 3.86 |
| P3m1 (No. 156) | trigonal | 0.55 | 0.0140 | -15.991 | 3.90 |
| P3m1 (No. 156) | trigonal | 0.95 | 0.0293 | -0.860 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 3.73 |
| P3m1 (No. 156) | trigonal | — | — | — | 3.77 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.95 |
| P3m1 (No. 156) | trigonal | — | — | — | 3.72 |
| P3m1 (No. 156) | trigonal | — | — | — | 3.86 |
Applications
Where Mo2SeS3 is used.
Frequently Asked Questions
Common questions about Mo2SeS3, answered from cross-validated data.
What is Mo2SeS3?
Mo2SeS3 is a semiconducting ternary molybdenum chalcogenide that is considered thermodynamically stable enough for experimental synthesis.
What is Mo2SeS3 used for?
What is the band gap of Mo2SeS3?
Is Mo2SeS3 a metal, semiconductor, or insulator?
Is Mo2SeS3 thermodynamically stable?
What is the crystal structure of Mo2SeS3?
What is the density of Mo2SeS3?
How many polymorphs of Mo2SeS3 are known?
What elements does Mo2SeS3 contain?
Where does the data for Mo2SeS3 come from?
How It Compares
As a unique ternary phase, Mo2SeS3 occupies a distinct position within the broader family of molybdenum chalcogenides. It serves as an intriguing example of how mixing sulfur and selenium within a molybdenum framework can create stable, semiconducting architectures that differ from the more common binary dichalcogenides.
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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