BF2
BF2 is a metastable, wide-band-gap insulating compound composed of boron and fluorine that is frequently analyzed in theoretical structural studies.
About BF2
BF2 is a binary inorganic compound composed of boron and fluorine. It is characterized as a wide-band-gap insulator, placing it firmly within the category of dielectric materials that resist electrical conduction under standard conditions.
Due to its position above the thermodynamic hull, this compound is considered metastable. Despite its inherent instability, it remains a subject of significant interest in computational materials science, with numerous structural configurations documented across major research databases.
Key Properties
Cross-validated computational properties for BF2, 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 BF2. 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 BF2, 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/c (No. 14) | monoclinic | 5.08 | 0.0000 | -2.440 | — |
| P21/c (No. 14) | monoclinic | 4.90 | 0.1223 | -6.146 | 1.81 |
| — | — | 5.01 | 0.1226 | -2.538 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.7692 | -1.671 | — |
| Pm (No. 6) | monoclinic | 0.00 | 2.7262 | 0.286 | — |
| — | — | 0.00 | 3.6239 | 0.963 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.11 |
| Cm (No. 8) | monoclinic | — | — | — | 2.82 |
| P-1 (No. 2) | triclinic | — | — | — | 3.03 |
| Pm (No. 6) | monoclinic | — | — | — | 2.23 |
| Cm (No. 8) | monoclinic | — | — | — | 2.82 |
| Cm (No. 8) | monoclinic | — | — | — | 3.14 |
Applications
Where BF2 is used.
Frequently Asked Questions
Common questions about BF2, answered from cross-validated data.
What is BF2?
BF2 is a metastable, wide-band-gap insulating compound composed of boron and fluorine that is frequently analyzed in theoretical structural studies.
What is BF2 used for?
What is the band gap of BF2?
Is BF2 a metal, semiconductor, or insulator?
Is BF2 thermodynamically stable?
What is the crystal structure of BF2?
How many polymorphs of BF2 are known?
What elements does BF2 contain?
Where does the data for BF2 come from?
How It Compares
As a unique binary system, BF2 serves as an important case study for understanding the structural diversity of boron-fluorine phases. While it lacks stable counterparts in its immediate class, its high structural variability provides researchers with a valuable model for investigating the limits of chemical bonding in metastable insulating materials.
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)
- 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.
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