Lu2S3
Lu2S3 is a thermodynamically stable semiconducting compound composed of lutetium and sulfur.
About Lu2S3
Lu2S3 is a binary rare-earth sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of lutetium and sulfur atoms. Its structural diversity is highlighted by the numerous configurations documented across various materials databases, underscoring its significance in solid-state chemistry.
This compound serves as a critical subject for researchers investigating the electronic and optical properties of heavy lanthanide chalcogenides. Its stability and well-defined semiconducting nature make it a valuable candidate for fundamental studies into how rare-earth elements influence the band structure and lattice dynamics of inorganic sulfides.
Key Properties
Cross-validated computational properties for Lu2S3, 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 Lu2S3. 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 Lu2S3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 2.61 | 0.0000 | -2.213 | — |
| R-3c (No. 167) | trigonal | 2.57 | 0.0000 | -22.406 | 6.31 |
| — | — | 2.00 | 0.0000 | -2.246 | — |
| — | — | 1.76 | 0.0059 | -2.240 | — |
| — | — | 2.36 | 0.0065 | -2.239 | — |
| — | — | 2.67 | 0.0219 | -2.224 | — |
| — | — | 1.62 | 0.0275 | -2.218 | — |
| P63cm (No. 185) | hexagonal | 2.41 | 0.0386 | -22.368 | 6.21 |
| Pnma (No. 62) | orthorhombic | 0.72 | 0.0450 | -22.361 | 7.36 |
| — | — | 0.89 | 0.0525 | -2.193 | — |
| I-42d (No. 122) | tetragonal | 2.05 | 0.0633 | -22.343 | 7.25 |
| C2/c (No. 15) | monoclinic | 2.52 | 0.1421 | -22.264 | 5.07 |
Applications
Where Lu2S3 is used.
Frequently Asked Questions
Common questions about Lu2S3, answered from cross-validated data.
What is Lu2S3?
Lu2S3 is a thermodynamically stable semiconducting compound composed of lutetium and sulfur.
What is Lu2S3 used for?
What is the band gap of Lu2S3?
Is Lu2S3 a metal, semiconductor, or insulator?
Is Lu2S3 thermodynamically stable?
What is the crystal structure of Lu2S3?
How many polymorphs of Lu2S3 are known?
What elements does Lu2S3 contain?
Where does the data for Lu2S3 come from?
How It Compares
As a distinct rare-earth sulfide, Lu2S3 occupies a unique position within the broader family of lanthanide-based chalcogenides. It is characterized by its notable thermodynamic stability, which distinguishes it from more metastable or highly reactive members of the sulfide class, allowing for more consistent experimental characterization and potential integration into specialized material 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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