F13Na5Zr2
F13Na5Zr2 is a thermodynamically stable, insulating fluoride compound composed of sodium, zirconium, and fluorine.
About F13Na5Zr2
F13Na5Zr2 is a complex fluoride compound characterized by its wide-gap insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of sodium, zirconium, and fluorine atoms. Its inherent stability makes it a subject of interest for researchers investigating ionic conductors and specialized dielectric materials. The material has been documented through multiple structural reports across various databases, highlighting its significance in solid-state chemistry. Its insulating behavior suggests potential utility in applications requiring high electrical resistance or as a stable host lattice for dopants in optical or electronic devices.
Key Properties
Cross-validated computational properties for F13Na5Zr2, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of F13Na5Zr2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for F13Na5Zr2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 6.10 | 0.0000 | -8.778 | 3.46 |
| C2/m (No. 12) | monoclinic | 5.58 | 0.1216 | -8.656 | 2.83 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.39 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where F13Na5Zr2 is used.
Frequently Asked Questions
Common questions about F13Na5Zr2, answered from cross-validated data.
What is F13Na5Zr2?
F13Na5Zr2 is a thermodynamically stable, insulating fluoride compound composed of sodium, zirconium, and fluorine.
What is F13Na5Zr2 used for?
What is the band gap of F13Na5Zr2?
Is F13Na5Zr2 a metal, semiconductor, or insulator?
Is F13Na5Zr2 thermodynamically stable?
What is the crystal structure of F13Na5Zr2?
What is the density of F13Na5Zr2?
How many polymorphs of F13Na5Zr2 are known?
What elements does F13Na5Zr2 contain?
Where does the data for F13Na5Zr2 come from?
How It Compares
As a unique fluoride phase, F13Na5Zr2 occupies a distinct position in the landscape of sodium-zirconium-fluorine chemistry. While it shares elemental constituents with simpler binary fluorides, its specific stoichiometry allows for a complex structural framework that is thermodynamically favored. It serves as a benchmark for understanding phase stability in multi-component halide systems where zirconium-based polyhedra dictate the overall lattice geometry.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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