F6Rb2Th
F6Rb2Th is a thermodynamically stable, insulating fluoride compound composed of rubidium, thorium, and fluorine.
About F6Rb2Th
F6Rb2Th is a complex fluoride material characterized by its insulating electronic nature and high degree of thermodynamic stability. As a member of the broader family of thorium-based halides, it maintains a stable structural configuration that makes it a subject of interest for fundamental materials research.
Its wide-gap insulating properties suggest potential utility in specialized optical or dielectric applications where electronic stability is paramount. The compound is recognized for its structural integrity, positioning it as a reliable candidate for investigations into actinide-containing inorganic frameworks.
Key Properties
Cross-validated computational properties for F6Rb2Th, 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 F6Rb2Th. 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 F6Rb2Th, 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. |
|---|---|---|---|---|---|
| P-62m (No. 189) | hexagonal | 6.27 | 0.0000 | -6.198 | 5.52 |
| — | — | — | — | — | 4.73 |
| No. 0 | unknown | — | — | — | 0.38 |
Applications
Where F6Rb2Th is used.
Frequently Asked Questions
Common questions about F6Rb2Th, answered from cross-validated data.
What is F6Rb2Th?
F6Rb2Th is a thermodynamically stable, insulating fluoride compound composed of rubidium, thorium, and fluorine.
What is F6Rb2Th used for?
What is the band gap of F6Rb2Th?
Is F6Rb2Th a metal, semiconductor, or insulator?
Is F6Rb2Th thermodynamically stable?
What is the crystal structure of F6Rb2Th?
What is the density of F6Rb2Th?
How many polymorphs of F6Rb2Th are known?
What elements does F6Rb2Th contain?
Where does the data for F6Rb2Th come from?
How It Compares
As a distinct thorium-based fluoride, F6Rb2Th represents a stable structural arrangement within the landscape of actinide halides. Unlike more volatile or less stable complex fluorides, this compound occupies a favorable position on the convex hull, indicating a robust thermodynamic profile that distinguishes it from less stable, metastable phases.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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