AlTlF4
AlTlF4 is a stable, wide-band-gap insulating compound composed of aluminum, thallium, and fluorine.
About AlTlF4
AlTlF4 is a distinct fluoride compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system.
This material is notable for its structural diversity, supported by multiple reported crystalline forms across major databases. Its stability and electronic properties make it a subject of interest for fundamental research into complex metal-fluoride systems.
Key Properties
Cross-validated computational properties for AlTlF4, 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 AlTlF4. 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 AlTlF4, 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 | 4.67 | 0.0000 | -3.176 | — |
| C2/c (No. 15) | monoclinic | 4.43 | 0.0000 | -5.576 | 6.29 |
| — | — | 4.43 | 0.0000 | -3.253 | — |
| I4/mcm (No. 140) | tetragonal | 4.42 | 0.0021 | -3.174 | — |
| I4/mcm (No. 140) | tetragonal | 4.24 | 0.0033 | -5.573 | 6.23 |
| P4/mmm (No. 123) | tetragonal | 4.25 | 0.0065 | -5.569 | 6.12 |
| P4/mmm (No. 123) | tetragonal | 4.59 | 0.0065 | -3.170 | — |
| — | — | 4.32 | 0.0132 | -3.240 | — |
| — | — | 4.46 | 0.0195 | -3.233 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.13 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.24 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 6.05 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlTlF4.
Frequently Asked Questions
Common questions about AlTlF4, answered from cross-validated data.
What is AlTlF4?
AlTlF4 is a stable, wide-band-gap insulating compound composed of aluminum, thallium, and fluorine.
What is the band gap of AlTlF4?
Is AlTlF4 a metal, semiconductor, or insulator?
Is AlTlF4 thermodynamically stable?
What is the crystal structure of AlTlF4?
What is the density of AlTlF4?
How many polymorphs of AlTlF4 are known?
How is AlTlF4 synthesized?
What elements does AlTlF4 contain?
Where does the data for AlTlF4 come from?
How It Compares
As a unique member of its chemical family, AlTlF4 serves as a benchmark for stability and structural complexity in aluminum-thallium-fluoride systems, providing a stable reference point for exploring the broader landscape of insulating fluoride 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)
- 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)
- 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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