LaSi
lanthanum monosilicide
LaSi is a thermodynamically stable metallic compound composed of lanthanum and silicon that is primarily investigated for its potential in advanced battery anode technologies.
About lanthanum monosilicide
LaSi is a metallic lanthanum silicide that occupies a stable position on the convex hull, indicating robust thermodynamic properties. As a member of the silicon anode materials class, its metallic nature and structural stability make it an intriguing candidate for electrochemical applications where conductivity and structural integrity are paramount.
With a significant number of reported structures across multiple databases, this compound is well-documented in materials science research. It serves as a critical subject for understanding the interplay between rare-earth elements and silicon in the development of next-generation battery anodes.
Key Properties
Cross-validated computational properties for lanthanum monosilicide, 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 LaSi. 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 LaSi, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.752 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.784 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -20.074 | 5.39 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0131 | -20.061 | 5.37 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0133 | -0.771 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0133 | -0.771 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0134 | -0.770 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0134 | -0.770 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0134 | -0.770 | — |
| — | — | 0.00 | 0.0134 | -0.738 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0135 | -0.770 | — |
| — | — | 0.00 | 0.3318 | -0.420 | — |
Applications
Where lanthanum monosilicide is used.
Frequently Asked Questions
Common questions about lanthanum monosilicide, answered from cross-validated data.
What is LaSi?
LaSi is a thermodynamically stable metallic compound composed of lanthanum and silicon that is primarily investigated for its potential in advanced battery anode technologies.
What is LaSi used for?
What is the band gap of LaSi?
Is LaSi a metal, semiconductor, or insulator?
Is LaSi thermodynamically stable?
What is the crystal structure of LaSi?
What is the density of LaSi?
How many polymorphs of LaSi are known?
What elements does LaSi contain?
Where does the data for LaSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconductor-heavy members of the silicon anode class such as BaSi2 or the widely utilized Si, LaSi is distinguished by its metallic electronic character. While compounds like Mg2Si are frequently studied for their specific electrochemical capacity, LaSi provides a unique structural alternative that contributes to the diversity of silicide-based anode architectures.
Related Compounds
Other Silicon Anode Materials in the database.
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.
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