Mo2SBr2
Mo2SBr2 is a thermodynamically stable semiconducting compound containing molybdenum, sulfur, and bromine.
About Mo2SBr2
Mo2SBr2 is a distinct inorganic compound composed of molybdenum, sulfur, and bromine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural configuration that has been identified across multiple independent material databases. Its electronic character as a semiconductor makes it an intriguing candidate for specialized solid-state applications. The compound's ability to maintain structural integrity suggests it could serve as a reliable building block in complex material architectures where stability is paramount. Its unique elemental composition allows for electronic properties that differ significantly from simple binary sulfides or halides.
Key Properties
Cross-validated computational properties for Mo2SBr2, 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 Mo2SBr2. 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 Mo2SBr2, 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. |
|---|---|---|---|---|---|
| — | — | 1.11 | 0.0000 | -0.878 | — |
| Cmcm (No. 63) | orthorhombic | 1.00 | 0.0000 | -0.733 | — |
| Cmcm (No. 63) | orthorhombic | 0.99 | 0.0000 | -6.831 | 5.28 |
| P1 (No. 1) | triclinic | — | — | — | 5.37 |
| P-1 (No. 2) | triclinic | — | — | — | 4.47 |
| P-1 (No. 2) | triclinic | — | — | — | 4.43 |
Applications
Where Mo2SBr2 is used.
Frequently Asked Questions
Common questions about Mo2SBr2, answered from cross-validated data.
What is Mo2SBr2?
Mo2SBr2 is a thermodynamically stable semiconducting compound containing molybdenum, sulfur, and bromine.
What is Mo2SBr2 used for?
What is the band gap of Mo2SBr2?
Is Mo2SBr2 a metal, semiconductor, or insulator?
Is Mo2SBr2 thermodynamically stable?
What is the crystal structure of Mo2SBr2?
How many polymorphs of Mo2SBr2 are known?
What elements does Mo2SBr2 contain?
Where does the data for Mo2SBr2 come from?
How It Compares
As a unique ternary compound, Mo2SBr2 occupies a specialized niche within the landscape of molybdenum-based chalcogenide-halides. While many related materials in this broader chemical space are often metastable or difficult to synthesize, this compound is notable for its thermodynamic stability, which positions it as a reliable subject for experimental investigation and structural characterization.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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