CaHF
Calcium monofluoride hydride is a chemical compound containing calcium, fluorine, and hydrogen. It is primarily studied in the context of inorganic chemistry research and solid-state materials science.
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.
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 | 4.67 | 0.0206 | -4.865 | 2.42 |
| F-43m (No. 216) | — | — | — | — | — |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 1.88 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 1.74 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.55 |
Applications
Where CaHF is used.
Frequently Asked Questions
Common questions about CaHF, answered from cross-validated data.
What is CaHF?
Calcium monofluoride hydride is a chemical compound containing calcium, fluorine, and hydrogen. It is primarily studied in the context of inorganic chemistry research and solid-state materials science.
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?
What is the density of CaHF?
How many polymorphs of CaHF are known?
What elements does CaHF contain?
Where does the data for CaHF come from?
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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