Be4F16Na8
This compound is a complex fluoride salt containing sodium and beryllium. It is primarily studied in the context of inorganic chemistry research and specialized material synthesis.
BeFNa
Overview
Key Properties
Cross-validated computational properties for Be4F16Na8, 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.
6.67–6.74 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.
6
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Be4F16Na8, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 6.67 | 0.0000 | -5.275 | 2.57 |
| P21/c (No. 14) | monoclinic | 6.74 | 0.0035 | -5.271 | 2.60 |
| — | — | — | — | — | 2.43 |
| — | — | — | — | — | 2.43 |
| P21/c (No. 14) | — | — | — | — | — |
| Pna21 (No. 33) | — | — | — | — | — |
Uses
Applications
Where Be4F16Na8 is used.
Inorganic chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about Be4F16Na8, answered from cross-validated data.
What is Be4F16Na8?
This compound is a complex fluoride salt containing sodium and beryllium. It is primarily studied in the context of inorganic chemistry research and specialized material synthesis.
More questions
What is Be4F16Na8 used for?
Be4F16Na8 is used in inorganic chemical research and materials science studies.
What is the band gap of Be4F16Na8?
Be4F16Na8 has a DFT-computed band gap of 6.67–6.74 eV across 6 reported structures.
Is Be4F16Na8 a metal, semiconductor, or insulator?
With a wide band gap up to 6.74 eV it is an insulator / wide-band-gap material.
Is Be4F16Na8 thermodynamically stable?
Yes — Be4F16Na8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Be4F16Na8?
The lowest-energy reported polymorph of Be4F16Na8 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Be4F16Na8?
The computed density of the ground-state structure of Be4F16Na8 is 2.57 g/cm³.
How many polymorphs of Be4F16Na8 are known?
6 structures of Be4F16Na8 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Be4F16Na8 contain?
Be4F16Na8 contains Be, F, and Na (3 elements).
Where does the data for Be4F16Na8 come from?
Be4F16Na8 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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