LuCuS2
Lutetium copper sulfide is a ternary chalcogenide material characterized by its specific crystalline structure. It is primarily utilized in materials science research to investigate electronic and magnetic properties in complex sulfide systems.
CuLuS
Overview
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.
1.46–1.76 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.
12
3 databases, 3 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 1.46 | 0.0000 | -17.832 | 6.52 |
| Pnma (No. 62) | orthorhombic | 1.69 | 0.0016 | -17.830 | 6.43 |
| P212121 (No. 19) | orthorhombic | 1.76 | 0.0119 | -17.820 | 6.26 |
| P3m1 (No. 156) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.40 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.60 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.51 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.33 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.51 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.44 |
Uses
Applications
Where LuCuS2 is used.
Solid-state physics researchSemiconductor material studiesExploratory materials synthesis
Reference
Frequently Asked Questions
Common questions about LuCuS2, answered from cross-validated data.
What is LuCuS2?
Lutetium copper sulfide is a ternary chalcogenide material characterized by its specific crystalline structure. It is primarily utilized in materials science research to investigate electronic and magnetic properties in complex sulfide systems.
More questions
What is LuCuS2 used for?
LuCuS2 is used in solid-state physics research, semiconductor material studies, and exploratory materials synthesis.
What is the band gap of LuCuS2?
LuCuS2 has a DFT-computed band gap of 1.46–1.76 eV across 12 reported structures.
Is LuCuS2 a metal, semiconductor, or insulator?
With a band gap up to 1.76 eV it is a semiconductor.
Is LuCuS2 thermodynamically stable?
Yes — LuCuS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LuCuS2?
The lowest-energy reported polymorph of LuCuS2 is trigonal symmetry, space group P3m1 (No. 156).
What is the density of LuCuS2?
The computed density of the ground-state structure of LuCuS2 is 6.52 g/cm³.
How many polymorphs of LuCuS2 are known?
12 structures of LuCuS2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LuCuS2 contain?
LuCuS2 contains Cu, Lu, and S (3 elements).
Where does the data for LuCuS2 come from?
LuCuS2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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