BeF2
Beryllium fluoride · BeF2
Beryllium fluoride is a glassy, inorganic compound that serves as a primary precursor for the production of metallic beryllium. It is also utilized in specialized nuclear reactor research and as a component in certain types of optical glass.
BeF
Overview
Key Properties
Cross-validated computational properties for Beryllium fluoride, 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.
6.27–8.32 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
267
4 databases, 35 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I-43m (No. 217) | cubic | 8.04 | 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 |
| R-3m (No. 166) | trigonal | 8.18 | 0.0024 | -6.071 | 1.32 |
| P21/c (No. 14) | monoclinic | 6.73 | 0.1148 | -5.959 | 2.26 |
| P21 (No. 4) | monoclinic | 6.73 | 0.1148 | -5.959 | 2.26 |
| C2 (No. 5) | monoclinic | 6.80 | 0.2230 | -5.850 | 1.25 |
| Cmmm (No. 65) | orthorhombic | 6.27 | 0.4809 | -5.593 | 1.93 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 2.5181 | -3.555 | 2.85 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.84 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.11 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.30 |
Uses
Applications
Where Beryllium fluoride is used.
Production of metallic berylliumNuclear reactor fuel saltsOptical glass manufacturingLaboratory reagent
Reference
Frequently Asked Questions
Common questions about Beryllium fluoride, answered from cross-validated data.
What is BeF2?
Beryllium fluoride is a glassy, inorganic compound that serves as a primary precursor for the production of metallic beryllium. It is also utilized in specialized nuclear reactor research and as a component in certain types of optical glass.
More questions
What is BeF2 used for?
Beryllium fluoride (BeF2) is used in production of metallic beryllium, nuclear reactor fuel salts, optical glass manufacturing, and laboratory reagent.
What is the band gap of BeF2?
Beryllium fluoride (BeF2) has a DFT-computed band gap of 6.27–8.32 eV across 267 reported structures.
Is BeF2 a metal, semiconductor, or insulator?
With a wide band gap up to 8.32 eV it is an insulator / wide-band-gap material.
Is BeF2 thermodynamically stable?
Yes — Beryllium fluoride (BeF2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BeF2?
The lowest-energy reported polymorph of Beryllium fluoride (BeF2) is cubic symmetry, space group I-43m (No. 217).
What is the density of BeF2?
The computed density of the ground-state structure of Beryllium fluoride (BeF2) is 1.65 g/cm³.
How many polymorphs of BeF2 are known?
267 structures of BeF2 are reported across 4 databases, spanning 35 distinct space groups.
What elements does BeF2 contain?
Beryllium fluoride (BeF2) contains Be and F (2 elements).
Where does the data for BeF2 come from?
BeF2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze BeF2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →