LiBiF6
LiBiF6 is a stable, semiconducting inorganic fluoride compound composed of lithium, bismuth, and fluorine.
About LiBiF6
LiBiF6 is a complex fluoride compound characterized by its semiconducting electronic nature. As a material that resides on the thermodynamic convex hull, it exhibits notable stability, making it a subject of interest for researchers investigating stable inorganic frameworks.
Its structural versatility is highlighted by multiple reported configurations across various databases. This diversity in structural arrangements suggests a complex interplay between its constituent lithium, bismuth, and fluorine atoms, which is critical for understanding its fundamental behavior in solid-state systems.
Key Properties
Cross-validated computational properties for LiBiF6, 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 LiBiF6. 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 LiBiF6, 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. |
|---|---|---|---|---|---|
| — | — | 2.96 | 0.0000 | -2.443 | — |
| R-3 (No. 148) | trigonal | 2.54 | 0.0000 | -4.648 | 5.29 |
| R-3 (No. 148) | trigonal | 2.41 | 0.0000 | -2.268 | — |
| — | — | 3.10 | 0.0022 | -2.440 | — |
| R-3 (No. 148) | trigonal | — | — | — | 5.05 |
| R-3 (No. 148) | trigonal | — | — | — | 4.80 |
| R-3 (No. 148) | trigonal | — | — | — | 4.96 |
| R-3 (No. 148) | trigonal | — | — | — | 5.09 |
Frequently Asked Questions
Common questions about LiBiF6, answered from cross-validated data.
What is LiBiF6?
LiBiF6 is a stable, semiconducting inorganic fluoride compound composed of lithium, bismuth, and fluorine.
What is the band gap of LiBiF6?
Is LiBiF6 a metal, semiconductor, or insulator?
Is LiBiF6 thermodynamically stable?
What is the crystal structure of LiBiF6?
What is the density of LiBiF6?
How many polymorphs of LiBiF6 are known?
What elements does LiBiF6 contain?
Where does the data for LiBiF6 come from?
How It Compares
As a unique fluoride compound, LiBiF6 represents a distinct structural entry within the broader landscape of lithium-bismuth-fluorine chemistry. It serves as a foundational example of how these elements can combine into a thermodynamically favored phase, providing a benchmark for future studies into similar complex halide or fluoride systems.
Data sources & attribution
- 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)
- 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)
- 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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