LiAlSiO4
Eucryptite · alpha-eucryptite, beta-eucryptite
LiAlSiO4 is a stable, insulating aluminosilicate framework material widely recognized for its importance in ceramic science and lithium-ion research.
About Eucryptite
LiAlSiO4 is a structurally diverse aluminosilicate that exists in multiple phases, most notably as a stable framework material. Its insulating electronic character and robust thermodynamic stability make it a significant subject of study within the broader family of silicate minerals and synthetic frameworks.
Due to its ability to accommodate lithium ions within its lattice, this compound is highly relevant for research into solid-state electrolytes and ceramic materials with low thermal expansion. Its structural flexibility allows it to adapt to various conditions, maintaining stability across a wide range of environments.
Key Properties
Cross-validated computational properties for Eucryptite, 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 LiAlSiO4. 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 LiAlSiO4, 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. |
|---|---|---|---|---|---|
| — | — | 5.40 | 0.0000 | -3.055 | — |
| R3 (No. 146) | trigonal | 5.05 | 0.0000 | -7.621 | 2.69 |
| P6222 (No. 180) | hexagonal | 4.77 | 0.0003 | -2.986 | — |
| P6422 (No. 181) | hexagonal | 4.85 | 0.0062 | -7.615 | 2.35 |
| — | — | 5.21 | 0.0065 | -3.048 | — |
| P6222 (No. 180) | hexagonal | 4.85 | 0.0067 | -7.614 | 2.27 |
| P6222 (No. 180) | hexagonal | 4.80 | 0.0077 | -7.613 | 2.26 |
| P6422 (No. 181) | hexagonal | 4.80 | 0.0077 | -7.613 | 2.26 |
| — | — | 5.03 | 0.0080 | -3.047 | — |
| P6422 (No. 181) | hexagonal | 4.91 | 0.0140 | -2.972 | — |
| Pna21 (No. 33) | orthorhombic | 5.38 | 0.0174 | -2.969 | — |
| — | — | 5.04 | 0.0180 | -3.037 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiAlSiO4.
Applications
Where Eucryptite is used.
Frequently Asked Questions
Common questions about Eucryptite, answered from cross-validated data.
What is LiAlSiO4?
LiAlSiO4 is a stable, insulating aluminosilicate framework material widely recognized for its importance in ceramic science and lithium-ion research.
What is LiAlSiO4 used for?
What is the band gap of LiAlSiO4?
Is LiAlSiO4 a metal, semiconductor, or insulator?
Is LiAlSiO4 thermodynamically stable?
What is the crystal structure of LiAlSiO4?
What is the density of LiAlSiO4?
How many polymorphs of LiAlSiO4 are known?
How is LiAlSiO4 synthesized?
What elements does LiAlSiO4 contain?
Where does the data for LiAlSiO4 come from?
How It Compares
Within the aluminosilicates and zeolite frameworks class.
Within the diverse class of aluminosilicates, LiAlSiO4 occupies a unique niche compared to minerals like KAlSiO4 or NaAlSi3O8. While many members of this group are naturally occurring rock-forming minerals, LiAlSiO4 is particularly valued for its specific lithium-hosting framework, distinguishing it from the more common calcium or magnesium-based silicates like Ca2Al2SiO7 or Mg2Al4Si5O18.
Related Compounds
Other Aluminosilicates and Zeolite Frameworks 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)
- 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)
- 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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