GaH3NF3
GaH3NF3 is a stable, wide-gap insulating hydride compound utilized in the research and development of advanced hydrogen storage materials.
About GaH3NF3
GaH3NF3 is a specialized inorganic compound belonging to the class of hydrogen storage hydrides. Characterized by its wide-band-gap insulating electronic structure, this material represents a unique combination of gallium, nitrogen, hydrogen, and fluorine atoms that maintains thermodynamic stability on the convex hull.
Its structural properties make it a subject of significant interest within materials science, particularly for researchers investigating stable solid-state hydrogen carriers. The compound is part of a growing body of data-rich materials that are being evaluated for their potential to store and release hydrogen efficiently in various chemical applications.
Key Properties
Cross-validated computational properties for GaH3NF3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of GaH3NF3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for GaH3NF3, 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. |
|---|---|---|---|---|---|
| — | — | 5.79 | 0.0000 | -1.729 | — |
| Aem2 (No. 39) | orthorhombic | 5.41 | 0.0000 | -1.602 | — |
| Aem2 (No. 39) | orthorhombic | 5.31 | 0.0000 | -5.136 | 3.21 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 3.26 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 3.32 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 3.27 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 3.21 |
Applications
Where GaH3NF3 is used.
Frequently Asked Questions
Common questions about GaH3NF3, answered from cross-validated data.
What is GaH3NF3?
GaH3NF3 is a stable, wide-gap insulating hydride compound utilized in the research and development of advanced hydrogen storage materials.
What is GaH3NF3 used for?
What is the band gap of GaH3NF3?
Is GaH3NF3 a metal, semiconductor, or insulator?
Is GaH3NF3 thermodynamically stable?
What is the crystal structure of GaH3NF3?
How many polymorphs of GaH3NF3 are known?
What elements does GaH3NF3 contain?
Where does the data for GaH3NF3 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse landscape of hydrogen storage hydrides, GaH3NF3 occupies a distinct niche compared to simpler binary hydrides like LiH or MgH2. While traditional hydrides often focus on high-density metal-hydrogen bonding, GaH3NF3 incorporates fluorine and nitrogen to tune its stability, setting it apart from the more common AlH3 or BH3 systems that are frequently explored for their high gravimetric capacity.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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