CaTiF5
Calcium titanium fluoride is an inorganic compound that functions as a fluoride-based material. It is primarily studied for its structural properties and potential roles in advanced materials science research.
CaFTi
Overview
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.
0.15–0.23 eV
Range across DFT structures
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.
0.012 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 2 space groups
Crystallography
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 |
| P21/c (No. 14) | monoclinic | 0.15 | 0.0262 | -6.662 | 2.86 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.81 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.92 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.89 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.86 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.96 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.94 |
Uses
Applications
Where CaTiF5 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about CaTiF5, answered from cross-validated data.
What is CaTiF5?
Calcium titanium fluoride is an inorganic compound that functions as a fluoride-based material. It is primarily studied for its structural properties and potential roles in advanced materials science research.
More questions
What is CaTiF5 used for?
CaTiF5 is used in materials science research and solid-state chemistry studies.
What is the band gap of CaTiF5?
CaTiF5 has a DFT-computed band gap of 0.15–0.23 eV across 10 reported structures.
Is CaTiF5 a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is CaTiF5 thermodynamically stable?
CaTiF5 has a lowest energy above hull of 0.012 eV/atom (near hull (likely stable)).
What is the crystal structure of CaTiF5?
The lowest-energy reported polymorph of CaTiF5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of CaTiF5?
The computed density of the ground-state structure of CaTiF5 is 2.90 g/cm³.
How many polymorphs of CaTiF5 are known?
10 structures of CaTiF5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does CaTiF5 contain?
CaTiF5 contains Ca, F, and Ti (3 elements).
Where does the data for CaTiF5 come from?
CaTiF5 data is cross-referenced from materials_project, jarvis, mpaloe.
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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