CaTiF5
CaTiF5 is a semiconducting calcium titanium fluoride compound that is theoretically stable enough to be synthesized in the laboratory.
About CaTiF5
CaTiF5 is a complex fluoride compound composed of calcium, titanium, and fluorine. As a semiconducting material, it represents an interesting subject for structural investigation due to its electronic properties and potential for chemical tuning.
Because it resides near the thermodynamic stability hull, this compound is considered a strong candidate for successful laboratory synthesis. Its structural diversity is reflected in the multiple reported configurations documented across various materials databases.
Key Properties
Cross-validated computational properties for CaTiF5, 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 CaTiF5. 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 CaTiF5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.23 | 0.0119 | -6.676 | 2.90 |
| — | — | 0.00 | 0.0199 | -3.857 | — |
| C2/c (No. 15) | monoclinic | 0.16 | 0.0252 | -3.743 | — |
| C2/c (No. 15) | monoclinic | 0.16 | 0.0252 | -3.743 | — |
| P21/c (No. 14) | monoclinic | 0.15 | 0.0262 | -6.662 | 2.86 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.90 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.94 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.86 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.81 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.96 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.89 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.92 |
Applications
Where CaTiF5 is used.
Frequently Asked Questions
Common questions about CaTiF5, answered from cross-validated data.
What is CaTiF5?
CaTiF5 is a semiconducting calcium titanium fluoride compound that is theoretically stable enough to be synthesized in the laboratory.
What is CaTiF5 used for?
What is the band gap of CaTiF5?
Is CaTiF5 a metal, semiconductor, or insulator?
Is CaTiF5 thermodynamically stable?
What is the crystal structure of CaTiF5?
What is the density of CaTiF5?
How many polymorphs of CaTiF5 are known?
What elements does CaTiF5 contain?
Where does the data for CaTiF5 come from?
How It Compares
As a unique fluoride phase, CaTiF5 occupies a distinct niche in materials research, serving as an exploratory candidate for advanced inorganic synthesis where precise control over stoichiometry and structural arrangement is required.
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)
- 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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