AlH2LiO5Si
AlH2LiO5Si is a lithium-containing aluminosilicate framework known for its insulating electronic behavior and structural stability.
About AlH2LiO5Si
AlH2LiO5Si is a complex aluminosilicate characterized by its insulating electronic properties and stable structural framework. As a member of the zeolite-related family, it represents a promising candidate for structural studies due to its proximity to the thermodynamic hull, suggesting it is a viable target for laboratory synthesis. Its unique composition of lithium, aluminum, and silicon allows for intricate atomic arrangements that are of significant interest in solid-state chemistry. This compound serves as a valuable model for understanding how light alkali metals integrate into dense silicate networks, providing insights into the stability of hydrated aluminosilicate phases. It is primarily studied for its potential role in advanced materials development and as a precursor in mineral-inspired synthetic pathways.
Key Properties
Cross-validated computational properties for AlH2LiO5Si, 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 AlH2LiO5Si. 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 AlH2LiO5Si, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 4.81 | 0.0132 | -6.879 | 2.22 |
| Pna21 (No. 33) | orthorhombic | 4.58 | 0.0245 | -6.868 | 2.20 |
| Pna21 (No. 33) | orthorhombic | 4.88 | 0.0285 | -6.864 | 2.28 |
| Pna21 (No. 33) | orthorhombic | 4.25 | 0.0987 | -6.794 | 1.96 |
| Pna21 (No. 33) | orthorhombic | 4.41 | 0.1022 | -6.790 | 1.97 |
| Pna21 (No. 33) | orthorhombic | 4.18 | 0.1088 | -6.784 | 1.85 |
| Pna21 (No. 33) | orthorhombic | 4.28 | 0.1310 | -6.761 | 1.88 |
| Pna21 (No. 33) | orthorhombic | 4.33 | 0.1436 | -6.749 | 1.91 |
| Pna21 (No. 33) | orthorhombic | 3.19 | 0.4309 | -6.461 | 1.83 |
| Pna21 (No. 33) | orthorhombic | 1.72 | 0.6354 | -6.257 | 1.88 |
| No. 0 | unknown | — | — | — | 0.57 |
| Pna21 (No. 33) | — | — | — | — | — |
Applications
Where AlH2LiO5Si is used.
Frequently Asked Questions
Common questions about AlH2LiO5Si, answered from cross-validated data.
What is AlH2LiO5Si?
AlH2LiO5Si is a lithium-containing aluminosilicate framework known for its insulating electronic behavior and structural stability.
What is AlH2LiO5Si used for?
What is the band gap of AlH2LiO5Si?
Is AlH2LiO5Si a metal, semiconductor, or insulator?
Is AlH2LiO5Si thermodynamically stable?
What is the crystal structure of AlH2LiO5Si?
What is the density of AlH2LiO5Si?
How many polymorphs of AlH2LiO5Si are known?
What elements does AlH2LiO5Si contain?
Where does the data for AlH2LiO5Si come from?
How It Compares
Within the aluminosilicates and zeolite frameworks class.
Within the diverse family of aluminosilicates, AlH2LiO5Si occupies a distinct niche compared to classic framework minerals like NaAlSi3O8 or the dense Al2SiO5 polymorphs. While many of its siblings, such as LiAlSiO4, are well-established phases in ceramic and battery research, AlH2LiO5Si offers a more complex, hydrogen-containing structural motif that differentiates it from the anhydrous or simple alkaline-earth frameworks like Ca2Al2SiO7. Its stability profile places it as a compelling subject for researchers looking to expand the library of lithium-incorporating framework materials.
Related Compounds
Other Aluminosilicates and Zeolite Frameworks in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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