F38Li6Zr8
F38Li6Zr8 is a stable, insulating lithium-zirconium-fluoride compound that serves as a model for studying complex ionic crystal structures.
About F38Li6Zr8
F38Li6Zr8 is a complex inorganic compound composed of lithium, zirconium, and fluorine. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable ionic materials that do not readily conduct electricity under standard conditions.
The thermodynamic stability of this compound suggests it is a viable candidate for synthesis and experimental characterization. Its structural configuration positions it as an interesting subject for materials scientists exploring the interplay between alkali metals and transition metal fluorides.
Key Properties
Cross-validated computational properties for F38Li6Zr8, 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 F38Li6Zr8, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 5.64 | 0.0247 | -9.889 | 3.64 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.81 |
Applications
Where F38Li6Zr8 is used.
Frequently Asked Questions
Common questions about F38Li6Zr8, answered from cross-validated data.
What is F38Li6Zr8?
F38Li6Zr8 is a stable, insulating lithium-zirconium-fluoride compound that serves as a model for studying complex ionic crystal structures.
What is F38Li6Zr8 used for?
What is the band gap of F38Li6Zr8?
Is F38Li6Zr8 a metal, semiconductor, or insulator?
Is F38Li6Zr8 thermodynamically stable?
What is the crystal structure of F38Li6Zr8?
What is the density of F38Li6Zr8?
How many polymorphs of F38Li6Zr8 are known?
What elements does F38Li6Zr8 contain?
Where does the data for F38Li6Zr8 come from?
How It Compares
As a distinct member of the lithium-zirconium-fluoride system, F38Li6Zr8 occupies a specific structural niche. While it currently stands as a unique entry in this chemical space, its existence provides critical insight into the phase stability of complex fluoride lattices.
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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