TiAlF5
TiAlF5 is a semiconducting titanium aluminum fluoride compound that exists in several structural forms.
About TiAlF5
TiAlF5 is a semiconducting inorganic compound composed of titanium, aluminum, and fluorine. Its electronic profile suggests potential interest for specialized optoelectronic or sensing applications where fluoride-based materials are required to modulate electronic properties.
While the compound exhibits a diverse range of structural possibilities across various databases, it is characterized as being thermodynamically above the hull. This stability profile indicates that it may require specific synthesis conditions to stabilize its lattice compared to more conventional fluoride phases.
Key Properties
Cross-validated computational properties for TiAlF5, 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 TiAlF5, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.16 | 0.1394 | -6.503 | 3.18 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.34 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.71 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.35 |
| Immm (No. 71) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
Applications
Where TiAlF5 is used.
Frequently Asked Questions
Common questions about TiAlF5, answered from cross-validated data.
What is TiAlF5?
TiAlF5 is a semiconducting titanium aluminum fluoride compound that exists in several structural forms.
What is TiAlF5 used for?
What is the band gap of TiAlF5?
Is TiAlF5 a metal, semiconductor, or insulator?
Is TiAlF5 thermodynamically stable?
What is the crystal structure of TiAlF5?
What is the density of TiAlF5?
How many polymorphs of TiAlF5 are known?
What elements does TiAlF5 contain?
Where does the data for TiAlF5 come from?
How It Compares
As a member of the complex fluoride family, TiAlF5 represents a niche area of inorganic material research. Unlike more common, highly stable binary fluorides, this ternary compound occupies a unique structural space that highlights the challenges and opportunities in synthesizing multi-element fluoride systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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