LuS
LuS is a thermodynamically stable metallic compound consisting of lutetium and sulfur.
About LuS
LuS is a binary metallic compound formed from lutetium and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that persists under standard conditions.
The material is characterized by its metallic electronic nature, distinguishing it from typical insulating or semiconducting rare-earth sulfides. With numerous reported structures across major databases, it serves as a significant subject for studies in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for LuS, aggregated across 5 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 LuS. 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 LuS, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -2.021 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -25.165 | 8.97 |
| — | — | 0.00 | 0.0000 | -2.015 | — |
| — | — | 0.00 | 0.0002 | -2.015 | — |
| — | — | 0.00 | 0.1048 | -1.910 | — |
| — | — | 0.00 | 0.3742 | -1.640 | — |
| — | — | 0.00 | 0.3801 | -1.635 | — |
| — | — | 0.00 | 0.4011 | -1.614 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.95 |
| P-1 (No. 2) | triclinic | — | — | — | 5.94 |
| P-1 (No. 2) | triclinic | — | — | — | 5.93 |
| P-1 (No. 2) | triclinic | — | — | — | 9.42 |
Applications
Where LuS is used.
Frequently Asked Questions
Common questions about LuS, answered from cross-validated data.
What is LuS?
LuS is a thermodynamically stable metallic compound consisting of lutetium and sulfur.
What is LuS used for?
What is the band gap of LuS?
Is LuS a metal, semiconductor, or insulator?
Is LuS thermodynamically stable?
What is the crystal structure of LuS?
How many polymorphs of LuS are known?
What elements does LuS contain?
Where does the data for LuS come from?
How It Compares
As a stable metallic sulfide, LuS occupies a unique position in the landscape of rare-earth chalcogenides, where it serves as a foundational reference point for understanding the bonding and structural behavior of lutetium-based 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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