B2F3
B2F3 is an unstable, semiconducting binary compound of boron and fluorine characterized by a variety of known structural arrangements.
About B2F3
B2F3 is a binary compound composed of boron and fluorine that exhibits semiconducting electronic properties. Its existence is marked by a diverse range of reported structural configurations, reflecting the complex bonding landscape inherent to boron-fluorine systems.
Due to its position above the thermodynamic hull, B2F3 is considered a metastable or unstable phase under standard conditions. This characteristic makes it a subject of interest for researchers investigating high-energy chemical environments and the fundamental limits of boron-based material stability.
Key Properties
Cross-validated computational properties for B2F3, aggregated across 4 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 B2F3. 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 B2F3, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 2.43 | 0.1695 | -6.140 | 1.77 |
| — | — | 0.00 | 1.5413 | -0.853 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.89 |
| P-1 (No. 2) | triclinic | — | — | — | 2.82 |
| P-1 (No. 2) | triclinic | — | — | — | 4.16 |
| P-1 (No. 2) | triclinic | — | — | — | 4.16 |
| P-1 (No. 2) | triclinic | — | — | — | 3.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.09 |
| P-1 (No. 2) | triclinic | — | — | — | 3.07 |
| Pm (No. 6) | monoclinic | — | — | — | 2.09 |
| Pm (No. 6) | monoclinic | — | — | — | 2.37 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.28 |
Frequently Asked Questions
Common questions about B2F3, answered from cross-validated data.
What is B2F3?
B2F3 is an unstable, semiconducting binary compound of boron and fluorine characterized by a variety of known structural arrangements.
What is the band gap of B2F3?
Is B2F3 a metal, semiconductor, or insulator?
Is B2F3 thermodynamically stable?
What is the crystal structure of B2F3?
What is the density of B2F3?
How many polymorphs of B2F3 are known?
What elements does B2F3 contain?
Where does the data for B2F3 come from?
How It Compares
As an unclassified and thermodynamically unstable phase, B2F3 represents a specialized area of study within boron-fluorine chemistry, serving as a case study for identifying metastable structures that do not readily persist in equilibrium.
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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze B2F3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →