GaH6N2F3
GaH6N2F3 is a stable, insulating hydrogen-bearing compound studied for its potential utility in advanced hydrogen storage technologies.
About GaH6N2F3
GaH6N2F3 is a complex hydrogen-bearing compound classified within the hydrogen storage hydrides. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that differentiate it from metallic or semi-conducting hydrogen carriers. Its position on the thermodynamic convex hull confirms its stability, making it a subject of interest for fundamental materials research. The compound is primarily investigated for its potential role in solid-state hydrogen storage applications. Given its structural complexity and the multiple reported configurations, it represents a specialized niche in the study of light-element hydride systems aimed at efficient energy density solutions.
Key Properties
Cross-validated computational properties for GaH6N2F3, 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 GaH6N2F3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 5.27 | 0.0002 | -5.179 | 2.54 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.54 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.59 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where GaH6N2F3 is used.
Frequently Asked Questions
Common questions about GaH6N2F3, answered from cross-validated data.
What is GaH6N2F3?
GaH6N2F3 is a stable, insulating hydrogen-bearing compound studied for its potential utility in advanced hydrogen storage technologies.
What is GaH6N2F3 used for?
What is the band gap of GaH6N2F3?
Is GaH6N2F3 a metal, semiconductor, or insulator?
Is GaH6N2F3 thermodynamically stable?
What is the crystal structure of GaH6N2F3?
What is the density of GaH6N2F3?
How many polymorphs of GaH6N2F3 are known?
What elements does GaH6N2F3 contain?
Where does the data for GaH6N2F3 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike simple binary hydrides such as LiH or MgH2, which are frequently utilized as benchmarks for hydrogen capacity, GaH6N2F3 incorporates nitrogen and fluorine to create a more complex chemical environment. While traditional hydrides like AlH3 are known for their high hydrogen weight percentages, this compound leverages its unique stoichiometry to maintain thermodynamic stability, offering a different approach to hydrogen binding compared to the more straightforward bonding found in 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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