BaYFe4O7
BaYFe4O7 is a metastable, semiconducting oxide belonging to the hexagonal ferrite class of materials.
About BaYFe4O7
BaYFe4O7 is a complex ferrite characterized by its semiconducting electronic behavior and metastable nature. It represents a sophisticated structural arrangement within the broader family of hexagonal ferrites, where the interplay of barium, yttrium, and iron cations dictates its unique physical properties.
This material is of significant interest in condensed matter research due to its structural complexity and the potential for tunable magnetic properties. Its metastable state makes it a subject of intense study for understanding phase stability and synthesis pathways in oxide materials.
Key Properties
Cross-validated computational properties for BaYFe4O7, 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 BaYFe4O7. 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 BaYFe4O7, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.45 | 0.0531 | -8.116 | 4.78 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0727 | -1.997 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0766 | -8.093 | 4.97 |
| — | — | 0.00 | 0.0816 | -2.142 | — |
| F-43m (No. 216) | cubic | 0.05 | 0.0892 | -1.980 | — |
| F-43m (No. 216) | cubic | 0.05 | 0.1011 | -1.968 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.2061 | -7.963 | 4.97 |
| P63mc (No. 186) | hexagonal | — | — | — | 5.39 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.78 |
| P63mc (No. 186) | hexagonal | — | — | — | 5.22 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaYFe4O7.
Applications
Where BaYFe4O7 is used.
Frequently Asked Questions
Common questions about BaYFe4O7, answered from cross-validated data.
What is BaYFe4O7?
BaYFe4O7 is a metastable, semiconducting oxide belonging to the hexagonal ferrite class of materials.
What is BaYFe4O7 used for?
What is the band gap of BaYFe4O7?
Is BaYFe4O7 a metal, semiconductor, or insulator?
Is BaYFe4O7 thermodynamically stable?
What is the crystal structure of BaYFe4O7?
How many polymorphs of BaYFe4O7 are known?
How is BaYFe4O7 synthesized?
What elements does BaYFe4O7 contain?
Where does the data for BaYFe4O7 come from?
How It Compares
Within the spinel and hexagonal ferrites class.
Unlike the common spinel ferrites such as MgFe2O4 or ZnFe2O4, which typically exhibit robust stability, BaYFe4O7 occupies a more specialized niche as a metastable hexagonal ferrite. While compounds like SrFeO3 or BaFeO3 focus on perovskite-related frameworks, BaYFe4O7 utilizes its distinct cation coordination to achieve a different structural geometry, setting it apart from the more conventional cubic spinel members.
Related Compounds
Other Spinel and Hexagonal Ferrites in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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