Ba2MnMoO6
Ba2MnMoO6 is a thermodynamically stable, semiconducting complex oxide composed of barium, manganese, molybdenum, and oxygen.
About Ba2MnMoO6
Ba2MnMoO6 is a complex oxide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system. Its composition of barium, manganese, molybdenum, and oxygen suggests a highly ordered arrangement typical of functional oxide materials. The stability of this compound makes it a significant subject for researchers investigating materials that maintain structural integrity under various conditions. Its electronic properties are of particular interest for potential integration into next-generation semiconductor devices where specific band structures are required. By balancing stable thermodynamics with semiconducting behavior, this material serves as a foundational building block for exploring complex oxide chemistry.
Key Properties
Cross-validated computational properties for Ba2MnMoO6, 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 Ba2MnMoO6. 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 Ba2MnMoO6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 1.27 | 0.0000 | -7.983 | 6.02 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -2.602 | — |
| — | — | 0.82 | 0.0014 | -2.673 | — |
| — | — | 0.82 | 0.0021 | -2.672 | — |
| — | — | 0.82 | 0.0045 | -2.670 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0154 | -2.586 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 6.33 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.36 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2MnMoO6.
Applications
Where Ba2MnMoO6 is used.
Frequently Asked Questions
Common questions about Ba2MnMoO6, answered from cross-validated data.
What is Ba2MnMoO6?
Ba2MnMoO6 is a thermodynamically stable, semiconducting complex oxide composed of barium, manganese, molybdenum, and oxygen.
What is Ba2MnMoO6 used for?
What is the band gap of Ba2MnMoO6?
Is Ba2MnMoO6 a metal, semiconductor, or insulator?
Is Ba2MnMoO6 thermodynamically stable?
What is the crystal structure of Ba2MnMoO6?
What is the density of Ba2MnMoO6?
How many polymorphs of Ba2MnMoO6 are known?
How is Ba2MnMoO6 synthesized?
What elements does Ba2MnMoO6 contain?
Where does the data for Ba2MnMoO6 come from?
How It Compares
As a distinct member of the double perovskite family, Ba2MnMoO6 stands out for its thermodynamic stability, which ensures it remains a reliable candidate for experimental synthesis and characterization compared to less stable, metastable oxide phases.
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)
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