Li3AlH6
lithium aluminum hydride · lithium alanate
Li3AlH6 is a thermodynamically stable complex hydride used primarily as a high-density hydrogen storage medium.
About lithium aluminum hydride
Li3AlH6 is a complex metal hydride that serves as a significant material in the field of hydrogen storage. As a thermodynamically stable phase, it represents a robust candidate for solid-state hydrogen containment, characterized by its wide-band-gap insulating electronic structure.
Its importance lies in its ability to store hydrogen within a compact crystalline framework. This makes it a subject of extensive research for applications requiring efficient, lightweight, and stable hydrogen delivery systems where traditional storage methods may be insufficient.
Key Properties
Cross-validated computational properties for lithium aluminum hydride, 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.
Reported Structures
Lowest-energy structures reported for Li3AlH6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 3.59 | 0.0000 | -3.818 | 1.04 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 1.02 |
| R-3 (No. 148) | Trigonal | — | — | — | 1.03 |
| R-3 (No. 148) | Trigonal | — | — | — | 1.03 |
Applications
Where lithium aluminum hydride is used.
Frequently Asked Questions
Common questions about lithium aluminum hydride, answered from cross-validated data.
What is Li3AlH6?
Li3AlH6 is a thermodynamically stable complex hydride used primarily as a high-density hydrogen storage medium.
What is Li3AlH6 used for?
What is the band gap of Li3AlH6?
Is Li3AlH6 a metal, semiconductor, or insulator?
Is Li3AlH6 thermodynamically stable?
What is the crystal structure of Li3AlH6?
What is the density of Li3AlH6?
How many polymorphs of Li3AlH6 are known?
What elements does Li3AlH6 contain?
Where does the data for Li3AlH6 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the family of hydrogen storage hydrides, Li3AlH6 occupies a distinct position compared to simpler binary hydrides like LiH or MgH2. While binary hydrides often require extreme conditions for hydrogen release, the complex structure of Li3AlH6 allows for more nuanced decomposition pathways, positioning it as a more versatile, albeit structurally complex, alternative to simpler materials like CaH2.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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