Ba2FeMoO6
Ba2FeMoO6 is a thermodynamically stable semiconducting double perovskite oxide used in advanced materials research.
About Ba2FeMoO6
Ba2FeMoO6 is a complex oxide belonging to the broader family of ferrite-based materials. As a thermodynamically stable compound residing on the convex hull, it exhibits robust structural integrity, making it a reliable subject for fundamental studies in solid-state chemistry and materials physics. Its electronic character is defined as semiconducting, which distinguishes its potential for specialized electronic applications compared to more common insulating ferrites. This material is primarily utilized in research contexts to understand the interplay between magnetic and electronic properties in transition metal oxides. Its stable structure allows for consistent investigation into how atomic arrangements influence charge transport and magnetic ordering, providing a platform for developing next-generation functional ceramics.
Key Properties
Cross-validated computational properties for Ba2FeMoO6, 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 Ba2FeMoO6. 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 Ba2FeMoO6, 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 | 0.90 | 0.0000 | -7.785 | 6.30 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -2.539 | — |
| C2/c (No. 15) | monoclinic | 0.89 | 0.0001 | -7.785 | 6.31 |
| P42/mnm (No. 136) | tetragonal | 0.86 | 0.0008 | -7.784 | 6.30 |
| Fm-3m (No. 225) | cubic | 1.67 | 0.0033 | -7.782 | 6.35 |
| — | — | 0.00 | 0.0322 | -2.536 | — |
| — | — | 0.00 | 0.0326 | -2.536 | — |
| — | — | 0.00 | 0.0333 | -2.535 | — |
| — | — | 0.00 | 0.0333 | -2.535 | — |
| Fm-3m (No. 225) | cubic | 0.29 | 0.0705 | -2.469 | — |
| Fm-3m (No. 225) | cubic | 0.27 | 0.0705 | -2.469 | — |
| Fm-3m (No. 225) | cubic | 0.28 | 0.0711 | -2.468 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2FeMoO6.
Applications
Where Ba2FeMoO6 is used.
Frequently Asked Questions
Common questions about Ba2FeMoO6, answered from cross-validated data.
What is Ba2FeMoO6?
Ba2FeMoO6 is a thermodynamically stable semiconducting double perovskite oxide used in advanced materials research.
What is Ba2FeMoO6 used for?
What is the band gap of Ba2FeMoO6?
Is Ba2FeMoO6 a metal, semiconductor, or insulator?
Is Ba2FeMoO6 thermodynamically stable?
What is the crystal structure of Ba2FeMoO6?
How many polymorphs of Ba2FeMoO6 are known?
How is Ba2FeMoO6 synthesized?
What elements does Ba2FeMoO6 contain?
Where does the data for Ba2FeMoO6 come from?
How It Compares
Within the spinel and hexagonal ferrites class.
Within the diverse group of ferrites and related oxides, Ba2FeMoO6 occupies a distinct niche compared to simpler spinel ferrites like MgFe2O4 or ZnFe2O4. While many spinel ferrites are known for their insulating behavior, this compound shares more structural and electronic commonalities with Sr2FeMoO6, another double perovskite that is frequently studied for its potential in spintronics and high-temperature magnetic applications.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze Ba2FeMoO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →