CaHF
CaHF is an insulating, hydrogen-rich compound being researched as a potential candidate for solid-state hydrogen storage applications.
About CaHF
CaHF is a complex inorganic hydride that sits within the class of hydrogen storage materials. Characterized by a wide-band-gap insulating electronic structure, it represents a unique intersection of alkaline earth chemistry and hydrogen-rich bonding, offering a distinct structural profile for solid-state storage research. Its thermodynamic stability, positioned near the convex hull, suggests that it is a viable candidate for synthesis and further experimental investigation in energy-dense applications. The compound is of significant interest to materials scientists aiming to tune the hydrogen release properties of metal hydrides through chemical modification. By leveraging its specific structural arrangement, researchers aim to overcome the kinetic barriers often associated with traditional hydride systems, making it a subject of active computational and exploratory study.
Key Properties
Cross-validated computational properties for CaHF, 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.
Applications
Where CaHF is used.
Frequently Asked Questions
Common questions about CaHF, answered from cross-validated data.
What is CaHF?
CaHF is an insulating, hydrogen-rich compound being researched as a potential candidate for solid-state hydrogen storage applications.
What is CaHF used for?
What is the band gap of CaHF?
Is CaHF a metal, semiconductor, or insulator?
Is CaHF thermodynamically stable?
How many polymorphs of CaHF are known?
What elements does CaHF contain?
Where does the data for CaHF come from?
How It Compares
Within the hydrogen storage hydrides class.
Compared to well-established hydrogen storage materials like MgH2 and CaH2, CaHF introduces fluorine into the lattice, which alters the chemical environment and potential hydrogen desorption pathways. While simple hydrides such as LiH or AlH3 are heavily utilized benchmarks in the field, CaHF serves as a more complex, multi-anionic alternative that provides a wider range of structural diversity than the binary hydrides or simple nitrogen-based systems like HN.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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