BiF3
Bismuth trifluoride · Bismuth(III) fluoride
Bismuth trifluoride is a stable, insulating crystalline compound used primarily as a chemical precursor and in advanced material synthesis.
About Bismuth trifluoride
Bismuth trifluoride is a robust, thermodynamically stable inorganic compound that functions as a wide-band-gap insulator. Its structural integrity is well-documented, with a high volume of reported configurations across various materials databases, highlighting its significance in solid-state chemistry.
As a fluoride of a heavy post-transition metal, it serves as a critical precursor in the synthesis of specialized materials. Its insulating nature and stable crystalline framework make it a valuable subject for research into advanced battery electrolytes and optical coating technologies.
Key Properties
Cross-validated computational properties for Bismuth trifluoride, aggregated across 5 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 BiF3. 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 BiF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.19 | 0.0000 | -2.591 | — |
| — | — | 5.10 | 0.0000 | -2.736 | — |
| Pnma (No. 62) | orthorhombic | 4.67 | 0.0000 | -5.185 | 8.17 |
| — | — | 5.17 | 0.0051 | -2.731 | — |
| P63/mmc (No. 194) | hexagonal | 5.33 | 0.0401 | -2.551 | — |
| — | — | 5.55 | 0.0564 | -2.680 | — |
| — | — | 5.51 | 0.0576 | -2.678 | — |
| P-3m1 (No. 164) | trigonal | 4.55 | 0.0586 | -2.532 | — |
| P63/mmc (No. 194) | hexagonal | 5.07 | 0.0714 | -5.113 | 8.53 |
| — | — | 4.74 | 0.0756 | -2.660 | — |
| — | — | 4.58 | 0.0779 | -2.658 | — |
| — | — | 0.00 | 0.1491 | -2.587 | — |
Applications
Where Bismuth trifluoride is used.
Frequently Asked Questions
Common questions about Bismuth trifluoride, answered from cross-validated data.
What is BiF3?
Bismuth trifluoride is a stable, insulating crystalline compound used primarily as a chemical precursor and in advanced material synthesis.
What is BiF3 used for?
What is the band gap of BiF3?
Is BiF3 a metal, semiconductor, or insulator?
Is BiF3 thermodynamically stable?
What is the crystal structure of BiF3?
How many polymorphs of BiF3 are known?
What elements does BiF3 contain?
Where does the data for BiF3 come from?
How It Compares
As a standalone member of the bismuth fluoride family, BiF3 represents a benchmark for stability within its class. Unlike more reactive or volatile halides, its position on the convex hull ensures it remains a reliable reference point for structural studies and chemical synthesis in fluoride-based systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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