Na3AlH6
sodium alanate · sodium aluminum hydride
Na3AlH6 is a stable complex hydride utilized primarily for high-density hydrogen storage applications.
About sodium alanate
Na3AlH6 is a complex metal hydride that serves as a critical material in the field of hydrogen storage. As a thermodynamically stable phase, it demonstrates favorable structural characteristics for the reversible uptake and release of hydrogen, making it a subject of significant interest for clean energy technologies.
This semiconducting compound is highly valued for its ability to store hydrogen at high densities. Its stability on the convex hull allows it to function effectively as a medium for chemical energy storage, positioning it as a key candidate for advanced hydrogen-based fuel systems.
Key Properties
Cross-validated computational properties for sodium alanate, 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 Na3AlH6, 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 | 2.81 | 0.0000 | -4.087 | 1.53 |
| Pbcm (No. 57) | orthorhombic | 2.56 | 0.0132 | -4.073 | 1.58 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.48 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.51 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.50 |
Applications
Where sodium alanate is used.
Frequently Asked Questions
Common questions about sodium alanate, answered from cross-validated data.
What is Na3AlH6?
Na3AlH6 is a stable complex hydride utilized primarily for high-density hydrogen storage applications.
What is Na3AlH6 used for?
What is the band gap of Na3AlH6?
Is Na3AlH6 a metal, semiconductor, or insulator?
Is Na3AlH6 thermodynamically stable?
What is the crystal structure of Na3AlH6?
What is the density of Na3AlH6?
How many polymorphs of Na3AlH6 are known?
What elements does Na3AlH6 contain?
Where does the data for Na3AlH6 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the class of hydrogen storage hydrides, Na3AlH6 stands out for its complex structural chemistry compared to simpler binary hydrides like LiH or MgH2. While binary hydrides often require extreme conditions for cycling, the complex nature of sodium alanate allows for more nuanced hydrogen release pathways, distinguishing it from the more rigid lattice structures found in 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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