Rb3TlF6
Rb3TlF6 is a thermodynamically stable, insulating fluoride compound known for its structural variety.
About Rb3TlF6
Rb3TlF6 is a complex fluoride compound characterized by its wide-band-gap insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
This material is notable for its structural diversity, supported by multiple reported crystalline forms across major materials databases. Its stability and insulating behavior make it a subject of interest for fundamental solid-state chemistry and materials research.
Key Properties
Cross-validated computational properties for Rb3TlF6, 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 Rb3TlF6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 3.78 | 0.0000 | -4.345 | 4.45 |
| I4/mmm (No. 139) | tetragonal | 2.90 | 0.0368 | -4.308 | 3.97 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.19 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.38 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.36 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.11 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.97 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.13 |
Frequently Asked Questions
Common questions about Rb3TlF6, answered from cross-validated data.
What is Rb3TlF6?
Rb3TlF6 is a thermodynamically stable, insulating fluoride compound known for its structural variety.
What is the band gap of Rb3TlF6?
Is Rb3TlF6 a metal, semiconductor, or insulator?
Is Rb3TlF6 thermodynamically stable?
What is the crystal structure of Rb3TlF6?
What is the density of Rb3TlF6?
How many polymorphs of Rb3TlF6 are known?
What elements does Rb3TlF6 contain?
Where does the data for Rb3TlF6 come from?
How It Compares
As a distinct fluoride phase, Rb3TlF6 serves as a stable representative of its chemical family. Without close structural analogs provided, it stands as a unique reference point for understanding the interplay between rubidium, thallium, and fluorine in complex lattice arrangements.
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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