LiAlH4
Lithium aluminum hydride · LAH, Lithium tetrahydridoaluminate
Lithium aluminum hydride is a complex metal hydride widely used as a powerful reducing agent and a subject of intense research for advanced hydrogen storage technologies.
About Lithium aluminum hydride
Lithium aluminum hydride is a complex metal hydride that serves as a critical material in the field of hydrogen storage. As a wide-band-gap insulator, it possesses unique electronic properties that influence its reactivity and stability during hydrogen release cycles. Its structural versatility is evidenced by the numerous reported configurations found in materials databases, highlighting its significance in chemical research. Being a near-hull compound, it remains a primary candidate for synthetic development and energy application studies. It is widely utilized as a potent reducing agent in organic synthesis and is frequently investigated for its potential to store and release hydrogen efficiently for portable power systems.
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 LiAlH4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.75 | 0.0131 | -4.040 | 0.91 |
| I41/a (No. 88) | tetragonal | 4.01 | 0.0204 | -4.033 | 1.18 |
| C2/c (No. 15) | monoclinic | 3.89 | 0.0219 | -4.032 | 1.16 |
| Pnma (No. 62) | orthorhombic | 3.93 | 0.0346 | -4.019 | 1.05 |
| P21/c (No. 14) | Monoclinic | — | — | — | 0.92 |
| I41/a (No. 88) | Tetragonal | — | — | — | 1.18 |
| P21/c (No. 14) | Monoclinic | — | — | — | 0.91 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.06 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.06 |
| I41/a (No. 88) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 0.92 |
| I41/a (No. 88) | Tetragonal | — | — | — | 1.19 |
Applications
Where Lithium aluminum hydride is used.
Frequently Asked Questions
Common questions about Lithium aluminum hydride, answered from cross-validated data.
What is LiAlH4?
Lithium aluminum hydride is a complex metal hydride widely used as a powerful reducing agent and a subject of intense research for advanced hydrogen storage technologies.
What is LiAlH4 used for?
What is the band gap of LiAlH4?
Is LiAlH4 a metal, semiconductor, or insulator?
Is LiAlH4 thermodynamically stable?
What is the crystal structure of LiAlH4?
What is the density of LiAlH4?
How many polymorphs of LiAlH4 are known?
What elements does LiAlH4 contain?
Where does the data for LiAlH4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the class of hydrogen storage hydrides, LiAlH4 is distinguished by its complex anionic structure compared to simpler binary hydrides like LiH or MgH2. While binary hydrides often require extreme conditions for reversible hydrogen cycling, LiAlH4 offers a more favorable kinetic profile for chemical transformations, positioning it as a more reactive and specialized reagent than the more thermally robust 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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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