K3AlH6
K3AlH6 is a thermodynamically stable complex hydride that functions as a semiconducting material for hydrogen storage applications.
About K3AlH6
K3AlH6 is a complex metal hydride that occupies a stable position on the thermodynamic convex hull, indicating significant structural robustness. As a semiconducting material, it represents a specialized class of compounds engineered for the reversible uptake and release of hydrogen gas. Its structural complexity is highlighted by the multiple reported configurations found in materials databases, reflecting its importance in fundamental hydride research. The compound serves as a key subject for understanding the chemical bonding and lattice dynamics required for efficient hydrogen storage technologies. By balancing structural stability with favorable kinetics, it remains a focal point for developing advanced energy storage media capable of operating under varied conditions.
Key Properties
Cross-validated computational properties for K3AlH6, 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 K3AlH6, 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 | 2.88 | 0.0000 | -4.854 | 1.64 |
| I4/mmm (No. 139) | tetragonal | 1.80 | 0.0498 | -4.804 | 1.58 |
| Pnnm (No. 58) | orthorhombic | 2.38 | 0.1360 | -4.718 | 1.55 |
| Pnnm (No. 58) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.59 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.61 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.63 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 1.58 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 1.59 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 1.61 |
Applications
Where K3AlH6 is used.
Frequently Asked Questions
Common questions about K3AlH6, answered from cross-validated data.
What is K3AlH6?
K3AlH6 is a thermodynamically stable complex hydride that functions as a semiconducting material for hydrogen storage applications.
What is K3AlH6 used for?
What is the band gap of K3AlH6?
Is K3AlH6 a metal, semiconductor, or insulator?
Is K3AlH6 thermodynamically stable?
What is the crystal structure of K3AlH6?
What is the density of K3AlH6?
How many polymorphs of K3AlH6 are known?
What elements does K3AlH6 contain?
Where does the data for K3AlH6 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse class of hydrogen storage hydrides, K3AlH6 distinguishes itself from simpler binary hydrides like LiH or MgH2 by its more intricate coordination environment. While binary systems often prioritize high gravimetric capacity, K3AlH6 offers a complex framework that provides unique pathways for hydrogen mobility, positioning it as a sophisticated alternative to simpler materials like AlH3 in the pursuit of stable, high-density energy storage solutions.
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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