LiYSi
LiYSi is a thermodynamically stable semiconducting material composed of lithium, yttrium, and silicon.
About LiYSi
LiYSi is a ternary compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a semiconducting material, it offers a unique electronic profile that distinguishes it from simpler binary systems. Its ability to exist in multiple structural configurations suggests a versatile framework for materials engineering. Researchers are particularly interested in how the interplay between lithium, yttrium, and silicon influences its charge carrier behavior and potential for integration into next-generation electronic devices. The stability of this phase makes it a compelling candidate for further experimental investigation in solid-state chemistry.
Key Properties
Cross-validated computational properties for LiYSi, 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 LiYSi. 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 LiYSi, 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. |
|---|---|---|---|---|---|
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -5.190 | 3.42 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -0.653 | — |
| — | — | 0.00 | 0.0000 | -0.618 | — |
| — | — | 0.00 | 0.0118 | -0.607 | — |
| — | — | 0.00 | 0.0233 | -0.595 | — |
| — | — | 0.00 | 0.0233 | -0.595 | — |
| — | — | 0.00 | 0.0646 | -0.554 | — |
| — | — | 0.00 | 0.0649 | -0.554 | — |
| — | — | 3.22 | 0.0650 | -0.553 | — |
| — | — | 0.00 | 0.0653 | -0.553 | — |
| — | — | 0.80 | 0.1702 | -0.448 | — |
| — | — | 0.00 | 0.2485 | -0.370 | — |
Applications
Where LiYSi is used.
Frequently Asked Questions
Common questions about LiYSi, answered from cross-validated data.
What is LiYSi?
LiYSi is a thermodynamically stable semiconducting material composed of lithium, yttrium, and silicon.
What is LiYSi used for?
What is the band gap of LiYSi?
Is LiYSi a metal, semiconductor, or insulator?
Is LiYSi thermodynamically stable?
What is the crystal structure of LiYSi?
What is the density of LiYSi?
How many polymorphs of LiYSi are known?
What elements does LiYSi contain?
Where does the data for LiYSi come from?
How It Compares
As an unclassified ternary phase, LiYSi represents a specialized niche in materials science, serving as a foundational example of how combining alkali, rare-earth, and metalloid elements can yield stable, semiconducting architectures that deviate from standard binary semiconductors.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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