Lu2S3
Lutetium sulfide · Lutetium sesquisulfide
Lutetium sulfide is a rare earth chalcogenide that exists as a solid compound. It is primarily utilized in specialized research settings for the development of advanced optical materials and electronic components.
LuS
Overview
Key Properties
Cross-validated computational properties for Lutetium sulfide, 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.
0.72–2.57 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
24
3 databases, 10 space groups
Crystallography
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 | 2.57 | 0.0000 | -22.406 | 6.31 |
| P63cm (No. 185) | hexagonal | 2.41 | 0.0386 | -22.368 | 6.21 |
| Pnma (No. 62) | orthorhombic | 0.72 | 0.0450 | -22.361 | 7.36 |
| 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 |
| R3m (No. 160) | Trigonal | — | — | — | 6.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.79 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.17 |
| P1 (No. 1) | Triclinic | — | — | — | 6.27 |
| C2 (No. 5) | Monoclinic | — | — | — | 7.54 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.23 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.07 |
Uses
Applications
Where Lutetium sulfide is used.
Optical coatingsSemiconductor researchPhosphor materials
Reference
Frequently Asked Questions
Common questions about Lutetium sulfide, answered from cross-validated data.
What is Lu2S3?
Lutetium sulfide is a rare earth chalcogenide that exists as a solid compound. It is primarily utilized in specialized research settings for the development of advanced optical materials and electronic components.
More questions
What is Lu2S3 used for?
Lutetium sulfide (Lu2S3) is used in optical coatings, semiconductor research, and phosphor materials.
What is the band gap of Lu2S3?
Lutetium sulfide (Lu2S3) has a DFT-computed band gap of 0.72–2.57 eV across 24 reported structures.
Is Lu2S3 a metal, semiconductor, or insulator?
With a band gap up to 2.57 eV it is a semiconductor.
Is Lu2S3 thermodynamically stable?
Yes — Lutetium sulfide (Lu2S3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Lu2S3?
The lowest-energy reported polymorph of Lutetium sulfide (Lu2S3) is trigonal symmetry, space group R-3c (No. 167).
What is the density of Lu2S3?
The computed density of the ground-state structure of Lutetium sulfide (Lu2S3) is 6.31 g/cm³.
How many polymorphs of Lu2S3 are known?
24 structures of Lu2S3 are reported across 3 databases, spanning 10 distinct space groups.
What elements does Lu2S3 contain?
Lutetium sulfide (Lu2S3) contains Lu and S (2 elements).
Where does the data for Lu2S3 come from?
Lu2S3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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