TlBiF4
TlBiF4 is a stable, wide-gap insulating fluoride compound that exhibits significant structural diversity.
About TlBiF4
TlBiF4 is a complex fluoride compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the bismuth-thallium fluoride family, it occupies a position on the convex hull, indicating robust structural integrity under standard conditions. Its electronic properties suggest potential utility in specialized optical or dielectric applications where wide-gap materials are required. The material is notable for its structural diversity, with numerous reported configurations across major materials databases, highlighting its flexibility in crystalline arrangement. This structural richness makes it a subject of interest for researchers investigating phase stability and coordination chemistry in heavy-metal fluorides.
Key Properties
Cross-validated computational properties for TlBiF4, 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 TlBiF4. 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 TlBiF4, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 2.23 | 0.0017 | -4.843 | 8.41 |
| P21/m (No. 11) | monoclinic | 3.88 | 0.0039 | -2.358 | — |
| P4/mmm (No. 123) | tetragonal | 3.35 | 0.0101 | -4.835 | 7.77 |
| Pmc21 (No. 26) | orthorhombic | 3.92 | 0.0276 | -2.335 | — |
| Pmc21 (No. 26) | orthorhombic | 4.07 | 0.0301 | -4.815 | 7.71 |
| P4/mmm (No. 123) | tetragonal | 3.54 | 0.0312 | -2.331 | — |
| — | — | 3.21 | 0.0387 | -2.426 | — |
| I41/amd (No. 141) | tetragonal | 3.20 | 0.0387 | -4.806 | 7.55 |
| I41/amd (No. 141) | tetragonal | 3.54 | 0.0480 | -2.314 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 7.52 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 7.71 |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.41 |
Applications
Where TlBiF4 is used.
Frequently Asked Questions
Common questions about TlBiF4, answered from cross-validated data.
What is TlBiF4?
TlBiF4 is a stable, wide-gap insulating fluoride compound that exhibits significant structural diversity.
What is TlBiF4 used for?
What is the band gap of TlBiF4?
Is TlBiF4 a metal, semiconductor, or insulator?
Is TlBiF4 thermodynamically stable?
What is the crystal structure of TlBiF4?
What is the density of TlBiF4?
How many polymorphs of TlBiF4 are known?
What elements does TlBiF4 contain?
Where does the data for TlBiF4 come from?
How It Compares
As a unique fluoride phase, TlBiF4 serves as a benchmark for understanding the structural behavior of ternary bismuth-thallium systems, providing a stable reference point for exploring the broader landscape of complex halide materials.
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)
- 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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