CaNiF6
CaNiF6 is a stable, semiconducting fluoride compound containing calcium and nickel.
About CaNiF6
CaNiF6 is a thermodynamically stable inorganic compound composed of calcium, nickel, and fluorine. As a member of the fluoride family, it exhibits semiconducting electronic characteristics that make it a subject of interest for fundamental materials research.
Its position on the convex hull indicates high stability, suggesting it is a robust candidate for experimental synthesis and characterization. The compound has been documented across multiple structural databases, reflecting its importance in understanding complex transition metal fluoride systems.
Key Properties
Cross-validated computational properties for CaNiF6, 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 CaNiF6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.15 | 0.0000 | -4.987 | 3.48 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 2.88 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.02 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.96 |
Applications
Where CaNiF6 is used.
Frequently Asked Questions
Common questions about CaNiF6, answered from cross-validated data.
What is CaNiF6?
CaNiF6 is a stable, semiconducting fluoride compound containing calcium and nickel.
What is CaNiF6 used for?
What is the band gap of CaNiF6?
Is CaNiF6 a metal, semiconductor, or insulator?
Is CaNiF6 thermodynamically stable?
What is the crystal structure of CaNiF6?
What is the density of CaNiF6?
How many polymorphs of CaNiF6 are known?
What elements does CaNiF6 contain?
Where does the data for CaNiF6 come from?
How It Compares
As a unique fluoride compound, CaNiF6 serves as a critical reference point for studying the interplay between calcium and nickel within a fluorine-rich lattice. It represents a stable configuration that provides researchers with insights into the electronic behavior of transition metal-based insulators and semiconductors.
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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