MoSBr
MoSBr is a semiconducting ternary compound containing molybdenum, sulfur, and bromine that is considered a viable target for experimental synthesis.
About MoSBr
MoSBr is a ternary inorganic compound composed of molybdenum, sulfur, and bromine. As a semiconducting material with near-hull thermodynamic stability, it represents a promising candidate for experimental synthesis and characterization within the broader landscape of chalcogenide-halide systems.
Its electronic character suggests potential utility in optoelectronic or sensing technologies where specific band structures are required. With multiple reported structures already identified in computational databases, this compound serves as a valuable subject for investigating the interplay between transition metal centers and mixed-anion coordination environments.
Key Properties
Cross-validated computational properties for MoSBr, 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 MoSBr. 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 MoSBr, 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 | 0.89 | 0.0000 | -0.849 | — |
| — | — | 0.96 | 0.0095 | -0.964 | — |
| F-43m (No. 216) | cubic | 0.79 | 0.0172 | -6.647 | 5.47 |
| P1 (No. 1) | triclinic | — | — | — | 5.95 |
| P1 (No. 1) | triclinic | — | — | — | 5.51 |
| Cm (No. 8) | monoclinic | — | — | — | 6.31 |
Applications
Where MoSBr is used.
Frequently Asked Questions
Common questions about MoSBr, answered from cross-validated data.
What is MoSBr?
MoSBr is a semiconducting ternary compound containing molybdenum, sulfur, and bromine that is considered a viable target for experimental synthesis.
What is MoSBr used for?
What is the band gap of MoSBr?
Is MoSBr a metal, semiconductor, or insulator?
Is MoSBr thermodynamically stable?
What is the crystal structure of MoSBr?
How many polymorphs of MoSBr are known?
What elements does MoSBr contain?
Where does the data for MoSBr come from?
How It Compares
As a distinct ternary phase, MoSBr occupies a specialized niche in materials science where the combination of chalcogen and halogen anions allows for tunable electronic properties that are often unavailable in 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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