Ba4F28Fe4Zn4
Ba4F28Fe4Zn4 is a complex, wide-band-gap insulating fluoride compound that is thermodynamically stable and potentially synthesizable.
About Ba4F28Fe4Zn4
Ba4F28Fe4Zn4 is a complex inorganic compound composed of barium, fluorine, iron, and zinc. As a wide-band-gap insulating material, it exhibits electronic properties characteristic of highly stable dielectric solids. Its structural arrangement suggests a potential for specialized applications where insulating behavior is required in a multi-element fluoride framework.
This material is considered near-hull, indicating that it is thermodynamically stable and likely synthesizable under appropriate laboratory conditions. Its existence within structural databases highlights its significance as a candidate for further experimental investigation into its physical and chemical properties.
Key Properties
Cross-validated computational properties for Ba4F28Fe4Zn4, 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.
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.
Reported Structures
Lowest-energy structures reported for Ba4F28Fe4Zn4, 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 | 3.42 | 0.0066 | -5.619 | 4.65 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | monoclinic | — | — | — | 1.22 |
Applications
Where Ba4F28Fe4Zn4 is used.
Frequently Asked Questions
Common questions about Ba4F28Fe4Zn4, answered from cross-validated data.
What is Ba4F28Fe4Zn4?
Ba4F28Fe4Zn4 is a complex, wide-band-gap insulating fluoride compound that is thermodynamically stable and potentially synthesizable.
What is Ba4F28Fe4Zn4 used for?
What is the band gap of Ba4F28Fe4Zn4?
Is Ba4F28Fe4Zn4 a metal, semiconductor, or insulator?
Is Ba4F28Fe4Zn4 thermodynamically stable?
What is the crystal structure of Ba4F28Fe4Zn4?
What is the density of Ba4F28Fe4Zn4?
How many polymorphs of Ba4F28Fe4Zn4 are known?
What elements does Ba4F28Fe4Zn4 contain?
Where does the data for Ba4F28Fe4Zn4 come from?
How It Compares
As a unique fluoride-based quaternary compound, Ba4F28Fe4Zn4 represents a distinct structural configuration within the broader landscape of complex inorganic fluorides. Without direct siblings in this specific chemical class, it serves as an important reference point for understanding how the integration of iron and zinc into a barium-fluoride matrix influences overall lattice stability and electronic insulation.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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