Be6F24Li12
This complex fluoride compound is a crystalline material composed of lithium, beryllium, and fluorine. It is primarily studied for its structural properties in the context of molten salt chemistry and advanced nuclear reactor research.
BeFLi
Overview
Key Properties
Cross-validated computational properties for Be6F24Li12, aggregated across 3 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.
7.72 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Be6F24Li12, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 7.72 | 0.0000 | -5.538 | 2.21 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
Uses
Applications
Where Be6F24Li12 is used.
Nuclear reactor coolant researchMolten salt technology developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about Be6F24Li12, answered from cross-validated data.
What is Be6F24Li12?
This complex fluoride compound is a crystalline material composed of lithium, beryllium, and fluorine. It is primarily studied for its structural properties in the context of molten salt chemistry and advanced nuclear reactor research.
More questions
What is Be6F24Li12 used for?
Be6F24Li12 is used in nuclear reactor coolant research, molten salt technology development, and materials science research.
What is the band gap of Be6F24Li12?
Be6F24Li12 has a DFT-computed band gap of 7.72 eV across 7 reported structures.
Is Be6F24Li12 a metal, semiconductor, or insulator?
With a wide band gap up to 7.72 eV it is an insulator / wide-band-gap material.
Is Be6F24Li12 thermodynamically stable?
Yes — Be6F24Li12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Be6F24Li12?
The lowest-energy reported polymorph of Be6F24Li12 is trigonal symmetry, space group R-3 (No. 148).
What is the density of Be6F24Li12?
The computed density of the ground-state structure of Be6F24Li12 is 2.21 g/cm³.
How many polymorphs of Be6F24Li12 are known?
7 structures of Be6F24Li12 are reported across 3 databases, spanning 1 distinct space group.
What elements does Be6F24Li12 contain?
Be6F24Li12 contains Be, F, and Li (3 elements).
Where does the data for Be6F24Li12 come from?
Be6F24Li12 data is cross-referenced from materials_project, nomad, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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