LuCuS2
LuCuS2 is a stable, semiconducting ternary sulfide compound known for its diverse structural configurations.
About LuCuS2
LuCuS2 is a ternary sulfide compound characterized by its semiconducting electronic nature. As a thermodynamically stable material situated on the convex hull, it represents a robust structural configuration that is of significant interest for fundamental materials research.
Its structural versatility is evidenced by the multiple reported configurations documented across various databases. This diversity in structural arrangements makes it a compelling subject for studying the relationship between crystal symmetry and electronic performance in complex chalcogenides.
Key Properties
Cross-validated computational properties for LuCuS2, 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 LuCuS2. 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 LuCuS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.89 | 0.0000 | -1.514 | — |
| P3m1 (No. 156) | trigonal | 1.54 | 0.0000 | -1.488 | — |
| P3m1 (No. 156) | trigonal | 1.46 | 0.0000 | -17.832 | 6.52 |
| — | — | 2.00 | 0.0015 | -1.512 | — |
| Pnma (No. 62) | orthorhombic | 1.69 | 0.0016 | -17.830 | 6.43 |
| Pnma (No. 62) | orthorhombic | 1.85 | 0.0058 | -1.482 | — |
| Pnma (No. 62) | orthorhombic | 1.79 | 0.0063 | -1.481 | — |
| P212121 (No. 19) | orthorhombic | 1.76 | 0.0119 | -17.820 | 6.26 |
| — | — | 1.51 | 0.0391 | -1.475 | — |
| — | — | 1.67 | 0.1766 | -1.337 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 6.40 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.51 |
Applications
Where LuCuS2 is used.
Frequently Asked Questions
Common questions about LuCuS2, answered from cross-validated data.
What is LuCuS2?
LuCuS2 is a stable, semiconducting ternary sulfide compound known for its diverse structural configurations.
What is LuCuS2 used for?
What is the band gap of LuCuS2?
Is LuCuS2 a metal, semiconductor, or insulator?
Is LuCuS2 thermodynamically stable?
What is the crystal structure of LuCuS2?
What is the density of LuCuS2?
How many polymorphs of LuCuS2 are known?
What elements does LuCuS2 contain?
Where does the data for LuCuS2 come from?
How It Compares
As a unique ternary sulfide, LuCuS2 serves as a foundational example of stable semiconducting chalcogenides, providing a benchmark for exploring the electronic and structural landscape of materials within this compositional family.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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