BaY2F8
BaY2F8 is a stable, insulating fluoride compound known for its structural diversity and potential utility in advanced material applications.
About BaY2F8
BaY2F8 is a thermodynamically stable fluoride compound that exists as a wide-gap insulator. Its presence on the convex hull suggests a robust structural configuration, making it a reliable candidate for research in materials science where chemical stability is a primary requirement. The compound is characterized by significant structural diversity, as evidenced by its presence across multiple databases. This versatility in its atomic arrangement highlights its importance in exploring complex fluoride lattices for specialized technological functions.
Key Properties
Cross-validated computational properties for BaY2F8, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaY2F8. 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 BaY2F8, 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. |
|---|---|---|---|---|---|
| — | — | 7.46 | 0.0000 | -4.340 | — |
| C2/m (No. 12) | monoclinic | 7.31 | 0.0000 | -4.317 | — |
| C2/m (No. 12) | monoclinic | 7.13 | 0.0000 | -7.125 | 5.03 |
| P4/mmm (No. 123) | tetragonal | 6.28 | 0.0728 | -7.052 | 4.09 |
| I-4 (No. 82) | tetragonal | 6.93 | 0.0760 | -7.049 | 3.88 |
| P4/mmm (No. 123) | tetragonal | 6.35 | 0.1214 | -4.196 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.02 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.04 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.30 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.81 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.13 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.09 |
Applications
Where BaY2F8 is used.
Frequently Asked Questions
Common questions about BaY2F8, answered from cross-validated data.
What is BaY2F8?
BaY2F8 is a stable, insulating fluoride compound known for its structural diversity and potential utility in advanced material applications.
What is BaY2F8 used for?
What is the band gap of BaY2F8?
Is BaY2F8 a metal, semiconductor, or insulator?
Is BaY2F8 thermodynamically stable?
What is the crystal structure of BaY2F8?
How many polymorphs of BaY2F8 are known?
What elements does BaY2F8 contain?
Where does the data for BaY2F8 come from?
How It Compares
As a unique fluoride material, BaY2F8 serves as a distinct representative of its chemical class, providing a stable structural framework that is essential for understanding the broader behavior of barium-yttrium-fluorine systems.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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