BaYF5
BaYF5 is a thermodynamically stable, insulating fluoride compound known for its structural complexity and potential utility in optical and dielectric applications.
About BaYF5
BaYF5 is a complex fluoride material characterized by its insulating electronic nature and high thermodynamic stability. As a member of the broader family of rare-earth barium fluorides, it sits securely on the convex hull, indicating a highly favorable structural configuration that resists decomposition under standard conditions. Its wide-band-gap nature makes it an intriguing candidate for applications requiring transparency across broad spectral ranges. The material is notable for its structural diversity, with numerous reported phases documented across major crystallographic databases, reflecting its versatility in solid-state chemistry. These characteristics position it as a robust platform for research into optical host materials and specialized dielectric components.
Key Properties
Cross-validated computational properties for BaYF5, aggregated across 2 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 BaYF5. 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 BaYF5, 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/c (No. 15) | monoclinic | 7.48 | 0.0000 | -4.271 | — |
| C2/c (No. 15) | monoclinic | 7.27 | 0.0000 | -6.907 | 5.07 |
| P4/mmm (No. 123) | tetragonal | 6.72 | 0.0060 | -4.265 | — |
| P4/mmm (No. 123) | tetragonal | 6.70 | 0.0219 | -4.249 | — |
| P21 (No. 4) | monoclinic | 6.66 | 0.0320 | -6.875 | 4.47 |
| P21/c (No. 14) | monoclinic | 6.86 | 0.0320 | -6.875 | 4.45 |
| P-1 (No. 2) | triclinic | 6.90 | 0.0364 | -6.870 | 4.90 |
| P4/mmm (No. 123) | tetragonal | 6.45 | 0.0398 | -6.867 | 5.17 |
| Pmma (No. 51) | orthorhombic | 6.42 | 0.0399 | -6.867 | 5.15 |
| P212121 (No. 19) | orthorhombic | 6.91 | 0.0584 | -6.848 | 4.48 |
| P21 (No. 4) | monoclinic | 6.67 | 0.0599 | -6.847 | 4.41 |
| P21 (No. 4) | monoclinic | 6.62 | 0.0616 | -6.845 | 4.64 |
Applications
Where BaYF5 is used.
Frequently Asked Questions
Common questions about BaYF5, answered from cross-validated data.
What is BaYF5?
BaYF5 is a thermodynamically stable, insulating fluoride compound known for its structural complexity and potential utility in optical and dielectric applications.
What is BaYF5 used for?
What is the band gap of BaYF5?
Is BaYF5 a metal, semiconductor, or insulator?
Is BaYF5 thermodynamically stable?
What is the crystal structure of BaYF5?
How many polymorphs of BaYF5 are known?
What elements does BaYF5 contain?
Where does the data for BaYF5 come from?
How It Compares
As a stable, multi-component fluoride, BaYF5 represents a sophisticated structural arrangement within the landscape of complex alkaline-earth rare-earth halides. Unlike simpler binary fluorides, this compound leverages the interplay between barium and yttrium cations to achieve a unique lattice stability that is often sought after in the design of advanced inorganic materials.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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