MoSI
MoSI is a semiconducting ternary compound of molybdenum, sulfur, and iodine that is considered a viable candidate for experimental synthesis.
About MoSI
MoSI is a ternary inorganic compound composed of molybdenum, sulfur, and iodine. Characterized as a semiconductor, it occupies a unique position in materials science due to its electronic properties and potential for integration into functional devices. Its status as a near-hull material suggests that it is energetically accessible for experimental synthesis, making it a subject of interest for researchers exploring new chalcogenide-halide systems. The compound is supported by multiple structural reports across major databases, indicating a robust foundation for further investigation into its crystalline phases. As a semiconducting material, it holds potential for specialized applications in electronics and optoelectronics where precise control over charge carriers is required. Its structural versatility, evidenced by various reported configurations, allows for a nuanced understanding of its behavior under different conditions.
Key Properties
Cross-validated computational properties for MoSI, 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 MoSI. 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 MoSI, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.94 | 0.0000 | -0.679 | — |
| — | — | 0.95 | 0.0201 | -0.760 | — |
| F-43m (No. 216) | cubic | 0.91 | 0.0229 | -6.402 | 5.85 |
| — | — | 0.00 | 0.4228 | -0.357 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.81 |
| P-1 (No. 2) | triclinic | — | — | — | 4.59 |
| P-1 (No. 2) | triclinic | — | — | — | 5.90 |
Applications
Where MoSI is used.
Frequently Asked Questions
Common questions about MoSI, answered from cross-validated data.
What is MoSI?
MoSI is a semiconducting ternary compound of molybdenum, sulfur, and iodine that is considered a viable candidate for experimental synthesis.
What is MoSI used for?
What is the band gap of MoSI?
Is MoSI a metal, semiconductor, or insulator?
Is MoSI thermodynamically stable?
What is the crystal structure of MoSI?
How many polymorphs of MoSI are known?
What elements does MoSI contain?
Where does the data for MoSI come from?
How It Compares
As a ternary compound, MoSI represents a distinct structural class that bridges the gap between traditional metal sulfides and metal iodides, offering a unique electronic profile that sets it apart from simpler binary systems.
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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