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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaHF. 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 CaHF, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 4.72 | 0.0129 | -2.416 | — |
| — | — | 3.44 | 0.0671 | -2.328 | — |
| F-43m (No. 216) | cubic | 4.67 | 0.0803 | -4.805 | 2.42 |
| Pm (No. 6) | monoclinic | — | — | — | 2.55 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 1.74 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 1.88 |
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?
What is the crystal structure of CaHF?
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
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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