SBr
SBr is a thermodynamically stable semiconducting compound formed from sulfur and bromine.
About SBr
SBr is a binary inorganic compound composed of sulfur and bromine. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, offering a reliable subject for structural analysis and electronic characterization. Its semiconducting nature makes it an intriguing candidate for fundamental studies in electronic transport and chemical bonding. With a significant number of reported structures across various databases, it serves as a well-documented example of sulfur-halogen interactions. This depth of data allows researchers to better understand the diverse configurations this compound can adopt under different conditions.
Key Properties
Cross-validated computational properties for SBr, 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 SBr. 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 SBr, 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. |
|---|---|---|---|---|---|
| Aea2 (No. 41) | orthorhombic | 2.25 | 0.0000 | -3.199 | 2.94 |
| — | — | 2.00 | 0.0000 | -0.338 | — |
| Aea2 (No. 41) | orthorhombic | 1.71 | 0.0000 | -0.055 | — |
| P1 (No. 1) | triclinic | 1.04 | 0.0963 | 0.041 | — |
| — | — | 0.00 | 0.7987 | 0.461 | — |
| — | — | 0.00 | 0.8176 | 0.480 | — |
| — | — | 0.00 | 0.8186 | 0.481 | — |
| — | — | 0.00 | 0.8949 | 0.557 | — |
| — | — | 0.00 | 0.9554 | 0.618 | — |
| — | — | 0.00 | 1.0961 | 0.758 | — |
| — | — | 0.00 | 1.1424 | 0.805 | — |
| — | — | 0.00 | 1.1704 | 0.833 | — |
Frequently Asked Questions
Common questions about SBr, answered from cross-validated data.
What is SBr?
SBr is a thermodynamically stable semiconducting compound formed from sulfur and bromine.
What is the band gap of SBr?
Is SBr a metal, semiconductor, or insulator?
Is SBr thermodynamically stable?
What is the crystal structure of SBr?
What is the density of SBr?
How many polymorphs of SBr are known?
What elements does SBr contain?
Where does the data for SBr come from?
How It Compares
As a unique binary phase, SBr stands as a distinct point of interest in sulfur-bromine chemistry, providing a stable reference point for exploring the electronic and structural landscape of chalcogen-halide compounds.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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