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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaNiF6. 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 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 |
| — | — | 1.47 | 0.0000 | -2.634 | — |
| R-3 (No. 148) | trigonal | 1.43 | 0.0000 | -2.523 | — |
| — | — | 1.61 | 0.0133 | -2.621 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.02 |
| R-3 (No. 148) | trigonal | — | — | — | 2.88 |
| 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 (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CaNiF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →