Mo2Se3S
Mo2Se3S is a semiconducting molybdenum chalcogenide compound that is considered stable enough to be a viable target for experimental synthesis.
About Mo2Se3S
Mo2Se3S is a complex molybdenum-based chalcogenide that exhibits semiconducting electronic properties. Its structural configuration places it in a category of materials that are theoretically accessible and potentially synthesizable due to its proximity to the thermodynamic hull.
As a member of the transition metal chalcogenide family, this compound is significant for researchers exploring tunable electronic states. Its existence across multiple structural databases highlights its role as a candidate for fundamental studies in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Mo2Se3S, 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 Mo2Se3S. 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 Mo2Se3S, 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 | 0.0055 | -0.763 | — |
| P3m1 (No. 156) | trigonal | 0.79 | 0.0142 | -17.975 | 4.53 |
| P3m1 (No. 156) | trigonal | 0.74 | 0.0144 | -17.975 | 4.59 |
| P3m1 (No. 156) | trigonal | 0.44 | 0.0298 | -0.714 | — |
| P3m1 (No. 156) | trigonal | 0.45 | 0.0299 | -0.714 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 4.38 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.44 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.38 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.53 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.54 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.43 |
Applications
Where Mo2Se3S is used.
Frequently Asked Questions
Common questions about Mo2Se3S, answered from cross-validated data.
What is Mo2Se3S?
Mo2Se3S is a semiconducting molybdenum chalcogenide compound that is considered stable enough to be a viable target for experimental synthesis.
What is Mo2Se3S used for?
What is the band gap of Mo2Se3S?
Is Mo2Se3S a metal, semiconductor, or insulator?
Is Mo2Se3S thermodynamically stable?
What is the crystal structure of Mo2Se3S?
What is the density of Mo2Se3S?
How many polymorphs of Mo2Se3S are known?
What elements does Mo2Se3S contain?
Where does the data for Mo2Se3S come from?
How It Compares
As a unique ternary chalcogenide, Mo2Se3S serves as a distinct representative of molybdenum-based systems. While many binary molybdenum chalcogenides are well-characterized, this ternary variant offers a pathway for investigating how mixed-anion environments influence electronic behavior and structural stability within the broader class of transition metal semiconductors.
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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