LuSi
LuSi is a stable, metallic intermetallic compound formed from lutetium and silicon that is studied for its potential utility in advanced battery anode technologies.
About LuSi
LuSi is a binary intermetallic compound composed of lutetium and silicon. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the broader family of silicon-based materials.
Characterized by its metallic electronic nature, this compound is of significant interest in the development of advanced anode materials. Its structural integrity and distinct bonding environment make it a subject of ongoing investigation for high-performance electrochemical applications.
Key Properties
Cross-validated computational properties for LuSi, 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 LuSi. 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 LuSi, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.767 | — |
| — | — | 0.00 | 0.0000 | -0.796 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -24.286 | 8.45 |
| — | — | 0.00 | 0.3388 | -0.457 | — |
| — | — | 0.00 | 0.3789 | -0.417 | — |
| — | — | 0.00 | 0.3946 | -0.402 | — |
| — | — | 0.00 | 0.4030 | -0.393 | — |
| — | — | 0.00 | 0.4545 | -0.342 | — |
| — | — | 0.00 | 0.5464 | -0.250 | — |
| — | — | 0.00 | 1.2235 | 0.427 | — |
| Cm (No. 8) | monoclinic | — | — | — | 7.32 |
| Cm (No. 8) | monoclinic | — | — | — | 8.34 |
Applications
Where LuSi is used.
Frequently Asked Questions
Common questions about LuSi, answered from cross-validated data.
What is LuSi?
LuSi is a stable, metallic intermetallic compound formed from lutetium and silicon that is studied for its potential utility in advanced battery anode technologies.
What is LuSi used for?
What is the band gap of LuSi?
Is LuSi a metal, semiconductor, or insulator?
Is LuSi thermodynamically stable?
What is the crystal structure of LuSi?
How many polymorphs of LuSi are known?
What elements does LuSi contain?
Where does the data for LuSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconductor-like behavior seen in pure Si or the complex silicide architectures of MoSi2 and BaSi2, LuSi stands out as a metallic phase. Its stability profile makes it a compelling alternative to more common silicides like Mg2Si or FeSi, providing a different electronic landscape for researchers exploring silicon-based anode architectures.
Related Compounds
Other Silicon Anode Materials in the database.
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)
- 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)
- 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.
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