LuSBr
LuSBr is a stable semiconducting compound containing lutetium, sulfur, and bromine.
About LuSBr
LuSBr is a ternary inorganic compound composed of lutetium, sulfur, and bromine. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within its chemical system.
The material exhibits semiconducting electronic character, making it an interesting candidate for investigation in electronic and optoelectronic applications. Its stability suggests potential for synthesis and integration into functional material architectures.
Key Properties
Cross-validated computational properties for LuSBr, 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 LuSBr. 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 LuSBr, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.99 | 0.0000 | -5.788 | 5.61 |
| — | — | 2.97 | 0.0000 | -2.209 | — |
| Pmmn (No. 59) | orthorhombic | 2.86 | 0.0000 | -2.107 | — |
| Pmmn (No. 59) | orthorhombic | 2.85 | 0.0028 | -2.105 | — |
| — | — | 2.80 | 0.3951 | -1.814 | — |
| Pmmn (No. 59) | orthorhombic | 2.75 | 0.4012 | -5.387 | 5.09 |
| P-1 (No. 2) | triclinic | — | — | — | 5.82 |
| P-1 (No. 2) | triclinic | — | — | — | 7.46 |
| P-1 (No. 2) | triclinic | — | — | — | 5.67 |
Applications
Where LuSBr is used.
Frequently Asked Questions
Common questions about LuSBr, answered from cross-validated data.
What is LuSBr?
LuSBr is a stable semiconducting compound containing lutetium, sulfur, and bromine.
What is LuSBr used for?
What is the band gap of LuSBr?
Is LuSBr a metal, semiconductor, or insulator?
Is LuSBr thermodynamically stable?
What is the crystal structure of LuSBr?
What is the density of LuSBr?
How many polymorphs of LuSBr are known?
What elements does LuSBr contain?
Where does the data for LuSBr come from?
How It Compares
As a unique ternary halide-sulfide, LuSBr serves as a foundational example of this structural class, offering a stable platform for studying the interplay between heavy rare-earth elements and chalcogen-halogen combinations.
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.
Analyze LuSBr in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →