AlTl2F5
AlTl2F5 is a thermodynamically stable, insulating fluoride compound composed of aluminum, thallium, and fluorine.
About AlTl2F5
AlTl2F5 is a complex fluoride compound characterized by its wide-band-gap insulating electronic profile. As a material that resides on the thermodynamic convex hull, it exhibits significant structural stability, making it a subject of interest for fundamental solid-state research.
With multiple reported structural variations across major databases, this compound represents a well-documented inorganic phase. Its unique composition of aluminum, thallium, and fluorine suggests a distinct crystalline arrangement that contributes to its stable nature in ambient conditions.
Key Properties
Cross-validated computational properties for AlTl2F5, 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 AlTl2F5. 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 AlTl2F5, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 4.45 | 0.0000 | -5.229 | 6.12 |
| P4/mmm (No. 123) | tetragonal | 3.84 | 0.0000 | -2.846 | — |
| Cmcm (No. 63) | orthorhombic | 4.07 | 0.0003 | -5.229 | 6.10 |
| Cmcm (No. 63) | orthorhombic | 4.05 | 0.0005 | -5.229 | 6.14 |
| — | — | 3.77 | 0.0043 | -2.930 | — |
| Cmcm (No. 63) | orthorhombic | 4.22 | 0.0045 | -5.225 | 5.69 |
| Cmcm (No. 63) | orthorhombic | 3.94 | 0.0120 | -2.834 | — |
| — | — | 3.65 | 0.0480 | -2.886 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.73 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.74 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.04 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.91 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlTl2F5.
Applications
Where AlTl2F5 is used.
Frequently Asked Questions
Common questions about AlTl2F5, answered from cross-validated data.
What is AlTl2F5?
AlTl2F5 is a thermodynamically stable, insulating fluoride compound composed of aluminum, thallium, and fluorine.
What is AlTl2F5 used for?
What is the band gap of AlTl2F5?
Is AlTl2F5 a metal, semiconductor, or insulator?
Is AlTl2F5 thermodynamically stable?
What is the crystal structure of AlTl2F5?
What is the density of AlTl2F5?
How many polymorphs of AlTl2F5 are known?
How is AlTl2F5 synthesized?
What elements does AlTl2F5 contain?
Where does the data for AlTl2F5 come from?
How It Compares
As a distinct inorganic fluoride, AlTl2F5 occupies a specific niche in solid-state chemistry. While it shares the general insulating characteristics common to many metal-fluoride systems, its specific stoichiometry and thermodynamic stability distinguish it as a unique phase within the broader landscape of complex halide materials.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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