RbTlF3
RbTlF3 is a thermodynamically stable semiconducting fluoride compound characterized by its diverse structural configurations.
About RbTlF3
RbTlF3 is a distinct fluoride compound that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it exhibits electronic properties that differentiate it from typical insulating fluoride salts, making it a subject of interest for fundamental solid-state research.
With multiple reported structures across various databases, this compound demonstrates significant structural versatility. Its stable nature and electronic profile suggest potential for specialized applications where precise control over semiconducting behavior is required.
Key Properties
Cross-validated computational properties for RbTlF3, 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 RbTlF3. 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 RbTlF3, 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 | 2.06 | 0.0000 | -4.297 | 5.44 |
| Fm-3m (No. 225) | cubic | 1.70 | 0.0000 | -2.332 | — |
| — | — | 2.03 | 0.0211 | -2.438 | — |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.0418 | -4.255 | 5.58 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0526 | -4.244 | 5.38 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0529 | -4.244 | 5.38 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0592 | -2.272 | — |
| Cm (No. 8) | monoclinic | — | — | — | 5.38 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.65 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.36 |
| Cm (No. 8) | monoclinic | — | — | — | 5.69 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.38 |
Applications
Where RbTlF3 is used.
Frequently Asked Questions
Common questions about RbTlF3, answered from cross-validated data.
What is RbTlF3?
RbTlF3 is a thermodynamically stable semiconducting fluoride compound characterized by its diverse structural configurations.
What is RbTlF3 used for?
What is the band gap of RbTlF3?
Is RbTlF3 a metal, semiconductor, or insulator?
Is RbTlF3 thermodynamically stable?
What is the crystal structure of RbTlF3?
What is the density of RbTlF3?
How many polymorphs of RbTlF3 are known?
What elements does RbTlF3 contain?
Where does the data for RbTlF3 come from?
How It Compares
As a unique fluoride compound, RbTlF3 serves as a foundational example of semiconducting behavior within its chemical space, providing a stable reference point for exploring the electronic properties of ternary fluoride systems.
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.
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