BeF2
Beryllium fluoride
Beryllium fluoride is a stable, insulating inorganic compound widely recognized for its structural diversity and utility in specialized industrial and research applications.
About Beryllium fluoride
Beryllium fluoride is a highly stable inorganic compound that exhibits insulating electronic characteristics. Its structural versatility is evidenced by the large number of reported configurations across major materials databases, highlighting its significance in fundamental solid-state research.
Due to its unique bonding nature and stability, this compound serves as a critical subject for understanding fluoride-based materials. It is frequently studied for its role in glass formation and as a precursor in specialized metallurgical and nuclear applications.
Key Properties
Cross-validated computational properties for Beryllium fluoride, aggregated across 6 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 BeF2. 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 BeF2, 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. |
|---|---|---|---|---|---|
| — | — | 9.42 | 0.0000 | -3.478 | — |
| P3121 (No. 152) | trigonal | 8.70 | 0.0000 | -3.440 | — |
| I-43m (No. 217) | cubic | 7.96 | 0.0000 | -6.073 | 1.65 |
| P3121 (No. 152) | trigonal | 8.32 | 0.0004 | -6.073 | 2.40 |
| P6222 (No. 180) | hexagonal | 8.09 | 0.0008 | -6.073 | 2.14 |
| — | — | 9.40 | 0.0021 | -3.476 | — |
| R-3m (No. 166) | trigonal | 8.09 | 0.0024 | -6.071 | 1.32 |
| R-3m (No. 166) | trigonal | 8.03 | 0.0112 | -3.429 | — |
| — | — | 0.00 | 0.0132 | -3.465 | — |
| P6222 (No. 180) | hexagonal | 8.21 | 0.0143 | -3.426 | — |
| I-43m (No. 217) | cubic | 8.04 | 0.0371 | -3.403 | — |
| C2 (No. 5) | monoclinic | 8.43 | 0.1133 | -3.327 | — |
Applications
Where Beryllium fluoride is used.
Frequently Asked Questions
Common questions about Beryllium fluoride, answered from cross-validated data.
What is BeF2?
Beryllium fluoride is a stable, insulating inorganic compound widely recognized for its structural diversity and utility in specialized industrial and research applications.
What is BeF2 used for?
What is the band gap of BeF2?
Is BeF2 a metal, semiconductor, or insulator?
Is BeF2 thermodynamically stable?
What is the crystal structure of BeF2?
How many polymorphs of BeF2 are known?
What elements does BeF2 contain?
Where does the data for BeF2 come from?
How It Compares
As a standalone material in this context, beryllium fluoride represents a benchmark for stability and structural complexity within fluoride-based systems, serving as a primary reference point for researchers investigating wide-gap insulators.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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