MoSeS
MoSeS is a semiconducting ternary compound containing molybdenum, selenium, and sulfur that is considered a promising candidate for experimental synthesis.
About MoSeS
MoSeS is a semiconducting compound composed of molybdenum, selenium, and sulfur. It belongs to a family of transition metal dichalcogenide-related materials that are increasingly explored for their unique electronic properties and potential for structural tuning.
As a near-hull material, it is considered thermodynamically stable enough to be a viable candidate for synthesis. Its existence across multiple structural configurations highlights its versatility as a subject for computational and experimental materials science research.
Key Properties
Cross-validated computational properties for MoSeS, 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 MoSeS. 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 MoSeS, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.71 | 0.0049 | -0.812 | — |
| — | — | 0.99 | 0.0071 | -0.858 | — |
| — | — | 1.19 | 0.0086 | -0.857 | — |
| — | — | 1.05 | 0.0091 | -0.856 | — |
| — | — | 0.98 | 0.0093 | -0.856 | — |
| — | — | 0.83 | 0.0110 | -0.854 | — |
| Cm (No. 8) | monoclinic | 0.59 | 0.0130 | -0.804 | — |
| P-3m1 (No. 164) | trigonal | 1.20 | 0.0132 | -16.984 | 5.51 |
| C2/m (No. 12) | monoclinic | 0.59 | 0.0132 | -0.803 | — |
| P-6m2 (No. 187) | hexagonal | 0.62 | 0.0170 | -0.800 | — |
| P3m1 (No. 156) | trigonal | 0.65 | 0.0170 | -16.980 | 4.22 |
| P-3m1 (No. 164) | trigonal | 0.67 | 0.0170 | -16.980 | 4.19 |
Applications
Where MoSeS is used.
Frequently Asked Questions
Common questions about MoSeS, answered from cross-validated data.
What is MoSeS?
MoSeS is a semiconducting ternary compound containing molybdenum, selenium, and sulfur that is considered a promising candidate for experimental synthesis.
What is MoSeS used for?
What is the band gap of MoSeS?
Is MoSeS a metal, semiconductor, or insulator?
Is MoSeS thermodynamically stable?
What is the crystal structure of MoSeS?
How many polymorphs of MoSeS are known?
What elements does MoSeS contain?
Where does the data for MoSeS come from?
How It Compares
As a ternary chalcogenide, MoSeS occupies a specialized niche within the broader landscape of transition metal dichalcogenides, offering a platform to investigate how the mixing of selenium and sulfur affects electronic performance compared to pure molybdenum diselenide or molybdenum disulfide.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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