CaTiF6
CaTiF6 is a stable, wide-band-gap insulating fluoride compound composed of calcium, titanium, and fluorine.
About CaTiF6
CaTiF6 is a stable inorganic fluoride compound characterized by its wide-band-gap insulating electronic nature. As a material that resides on the thermodynamic convex hull, it exhibits significant structural robustness, making it a subject of interest for fundamental solid-state research. Its composition of calcium, titanium, and fluorine suggests unique coordination environments that are critical for understanding complex fluoride chemistry. The material is well-documented in structural databases, reflecting its importance in the study of stable ionic lattices. Its insulating properties and chemical stability position it as a candidate for specialized applications where dielectric performance or structural integrity is required. Ongoing research into its diverse structural phases continues to provide insights into the behavior of transition metal fluorides.
Key Properties
Cross-validated computational properties for CaTiF6, 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 CaTiF6. 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 CaTiF6, 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 | 4.76 | 0.0000 | -3.776 | — |
| — | — | 4.71 | 0.0000 | -3.902 | — |
| Fm-3m (No. 225) | cubic | 4.58 | 0.0000 | -6.645 | 2.39 |
| R-3 (No. 148) | trigonal | 4.71 | 0.0004 | -6.644 | 2.62 |
| Fm-3m (No. 225) | cubic | 4.61 | 0.0122 | -3.764 | — |
| — | — | 4.70 | 0.0551 | -3.847 | — |
| — | — | 4.04 | 0.1350 | -3.767 | — |
| R-3m (No. 166) | trigonal | — | — | — | 2.47 |
| R-3 (No. 148) | trigonal | — | — | — | 2.67 |
| R-3 (No. 148) | trigonal | — | — | — | 2.61 |
| R-3 (No. 148) | trigonal | — | — | — | 2.55 |
Applications
Where CaTiF6 is used.
Frequently Asked Questions
Common questions about CaTiF6, answered from cross-validated data.
What is CaTiF6?
CaTiF6 is a stable, wide-band-gap insulating fluoride compound composed of calcium, titanium, and fluorine.
What is CaTiF6 used for?
What is the band gap of CaTiF6?
Is CaTiF6 a metal, semiconductor, or insulator?
Is CaTiF6 thermodynamically stable?
What is the crystal structure of CaTiF6?
What is the density of CaTiF6?
How many polymorphs of CaTiF6 are known?
What elements does CaTiF6 contain?
Where does the data for CaTiF6 come from?
How It Compares
As a thermodynamically stable fluoride, CaTiF6 represents a robust member of the broader family of complex transition metal fluorides. Unlike more reactive or metastable compounds in this class, its position on the convex hull indicates a high degree of stability, serving as a reliable benchmark for studying the structural evolution of fluoride-based insulating materials.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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