GaH4NF4
GaH4NF4 is a complex, wide-band-gap insulating hydride being researched for its potential role in advanced hydrogen storage technologies.
About GaH4NF4
GaH4NF4 is a complex hydride classified within the hydrogen storage materials family. Its electronic character as a wide-band-gap insulator suggests distinct dielectric properties, while its thermodynamic status as a near-hull material indicates it is a viable candidate for experimental synthesis and structural investigation.
This compound represents an intriguing intersection of gallium chemistry and hydride storage technology. By incorporating nitrogen and fluorine into its framework, it offers a unique structural environment that differentiates it from simpler binary hydrides, potentially influencing its hydrogen release kinetics and overall stability profiles in energy applications.
Key Properties
Cross-validated computational properties for GaH4NF4, 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 GaH4NF4, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 5.16 | 0.0082 | -5.062 | 3.11 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.02 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 2.90 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 2.97 |
Applications
Where GaH4NF4 is used.
Frequently Asked Questions
Common questions about GaH4NF4, answered from cross-validated data.
What is GaH4NF4?
GaH4NF4 is a complex, wide-band-gap insulating hydride being researched for its potential role in advanced hydrogen storage technologies.
What is GaH4NF4 used for?
What is the band gap of GaH4NF4?
Is GaH4NF4 a metal, semiconductor, or insulator?
Is GaH4NF4 thermodynamically stable?
What is the crystal structure of GaH4NF4?
What is the density of GaH4NF4?
How many polymorphs of GaH4NF4 are known?
What elements does GaH4NF4 contain?
Where does the data for GaH4NF4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike standard binary hydrides such as LiH or MgH2, which are well-established benchmarks for hydrogen density, GaH4NF4 represents a more complex, multi-element approach to hydride design. While simpler systems like H3N or BH3 focus on high-weight-percent hydrogen storage, GaH4NF4 leverages its specific stoichiometry to explore a more nuanced thermodynamic landscape, placing it in a specialized category alongside complex materials like CaClH.
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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