Ba2MnO3
Ba2MnO3 is a stable, semiconducting oxide material utilized in catalytic research for oxygen-evolution applications.
About Ba2MnO3
Ba2MnO3 is a semiconducting oxide that sits on the convex hull, indicating it is a thermodynamically stable phase within the complex landscape of manganese-based ceramics. Its structural integrity and electronic properties make it a subject of significant interest for catalytic applications where stable oxygen-evolution performance is required.
As a member of the broader family of oxide catalysts, this compound leverages the redox activity of manganese to facilitate electrochemical processes. Its presence in multiple structural databases underscores its importance as a well-defined material for researchers investigating efficient energy conversion and storage technologies.
Key Properties
Cross-validated computational properties for Ba2MnO3, aggregated across 5 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 Ba2MnO3. 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 Ba2MnO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.87 | 0.0000 | -2.500 | — |
| C2/c (No. 15) | monoclinic | 1.41 | 0.0000 | -7.203 | 5.75 |
| — | — | 1.84 | 0.0013 | -2.498 | — |
| Cc (No. 9) | monoclinic | 1.51 | 0.0066 | -7.196 | 5.63 |
| C2/c (No. 15) | monoclinic | 0.49 | 0.0528 | -2.384 | — |
| — | — | 0.00 | 0.0722 | -2.427 | — |
| C2/c (No. 15) | monoclinic | 0.52 | 0.0727 | -2.364 | — |
| — | — | 1.55 | 0.2112 | -2.288 | — |
| Cc (No. 9) | monoclinic | — | — | — | 5.84 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.52 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.82 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.95 |
Applications
Where Ba2MnO3 is used.
Frequently Asked Questions
Common questions about Ba2MnO3, answered from cross-validated data.
What is Ba2MnO3?
Ba2MnO3 is a stable, semiconducting oxide material utilized in catalytic research for oxygen-evolution applications.
What is Ba2MnO3 used for?
What is the band gap of Ba2MnO3?
Is Ba2MnO3 a metal, semiconductor, or insulator?
Is Ba2MnO3 thermodynamically stable?
What is the crystal structure of Ba2MnO3?
What is the density of Ba2MnO3?
How many polymorphs of Ba2MnO3 are known?
What elements does Ba2MnO3 contain?
Where does the data for Ba2MnO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, Ba2MnO3 occupies a distinct niche compared to more common transition metal oxides like NiO or perovskites such as LaMnO3. While many of its siblings, including LiMn2O4 and LiCoO2, are widely utilized in battery electrodes, Ba2MnO3 offers a unique structural framework that provides a different catalytic environment for oxygen-related electrochemical reactions.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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)
- 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)
- 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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