AlTlF4
This compound is a complex fluoride containing aluminum and thallium. It is primarily studied in the field of solid-state chemistry for its structural properties and potential behavior as a fluoride ion conductor.
AlFTl
Overview
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.
4.24–4.43 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 3 space groups
Crystallography
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 | 4.43 | 0.0000 | -15.323 | 6.29 |
| I4/mcm (No. 140) | tetragonal | 4.24 | 0.0033 | -15.320 | 6.23 |
| P4/mmm (No. 123) | tetragonal | 4.25 | 0.0065 | -15.317 | 6.12 |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.76 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.80 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.05 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.09 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.01 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.15 |
Uses
Applications
Where AlTlF4 is used.
Solid-state electrolyte researchMaterials science researchInorganic chemistry studies
Reference
Frequently Asked Questions
Common questions about AlTlF4, answered from cross-validated data.
What is AlTlF4?
This compound is a complex fluoride containing aluminum and thallium. It is primarily studied in the field of solid-state chemistry for its structural properties and potential behavior as a fluoride ion conductor.
More questions
What is AlTlF4 used for?
AlTlF4 is used in solid-state electrolyte research, materials science research, and inorganic chemistry studies.
What is the band gap of AlTlF4?
AlTlF4 has a DFT-computed band gap of 4.24–4.43 eV across 12 reported structures.
Is AlTlF4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.43 eV it is an insulator / wide-band-gap material.
Is AlTlF4 thermodynamically stable?
Yes — AlTlF4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlTlF4?
The lowest-energy reported polymorph of AlTlF4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of AlTlF4?
The computed density of the ground-state structure of AlTlF4 is 6.29 g/cm³.
How many polymorphs of AlTlF4 are known?
12 structures of AlTlF4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does AlTlF4 contain?
AlTlF4 contains Al, F, and Tl (3 elements).
Where does the data for AlTlF4 come from?
AlTlF4 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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