Ba3Mn2O8
Ba3Mn2O8 is a stable semiconducting oxide compound investigated for its potential role in catalyzing oxygen-evolution reactions.
About Ba3Mn2O8
Ba3Mn2O8 is a complex oxide belonging to the class of oxygen-evolution catalysts. As a thermodynamically stable material located on the convex hull, it serves as a robust candidate for exploring catalytic mechanisms in energy conversion processes. Its semiconducting electronic character makes it an intriguing subject for investigating charge transfer and surface reactivity in electrochemical environments. The compound is well-documented across multiple structural databases, reflecting its significance in solid-state chemistry research. It is primarily utilized in studies focused on developing efficient catalysts for water splitting and other oxygen-involving redox reactions.
Key Properties
Cross-validated computational properties for Ba3Mn2O8, aggregated across 6 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 Ba3Mn2O8. 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 Ba3Mn2O8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.69 | 0.0000 | -7.325 | 5.27 |
| R-3m (No. 166) | trigonal | 1.00 | 0.0000 | -2.522 | — |
| — | — | 1.64 | 0.0060 | -2.314 | — |
| R-3m (No. 166) | trigonal | 1.59 | — | -6.619 | 5.10 |
| R-3m (No. 166) | trigonal | — | — | — | 5.35 |
| R-3m (No. 166) | trigonal | — | — | — | 5.25 |
| R-3m (No. 166) | trigonal | — | — | — | 4.63 |
| R-3m (No. 166) | trigonal | — | — | — | 5.51 |
| R-3m (No. 166) | trigonal | — | — | — | 5.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba3Mn2O8.
Applications
Where Ba3Mn2O8 is used.
Frequently Asked Questions
Common questions about Ba3Mn2O8, answered from cross-validated data.
What is Ba3Mn2O8?
Ba3Mn2O8 is a stable semiconducting oxide compound investigated for its potential role in catalyzing oxygen-evolution reactions.
What is Ba3Mn2O8 used for?
What is the band gap of Ba3Mn2O8?
Is Ba3Mn2O8 a metal, semiconductor, or insulator?
Is Ba3Mn2O8 thermodynamically stable?
What is the crystal structure of Ba3Mn2O8?
What is the density of Ba3Mn2O8?
How many polymorphs of Ba3Mn2O8 are known?
How is Ba3Mn2O8 synthesized?
What elements does Ba3Mn2O8 contain?
Where does the data for Ba3Mn2O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, Ba3Mn2O8 occupies a distinct niche compared to transition-metal-rich structures like LiMn2O4 or LaMnO3. While many of its siblings are characterized by layered or perovskite-based frameworks, this compound exhibits unique structural arrangements that influence its catalytic activity and electronic behavior, offering a different pathway for optimizing surface oxygen exchange compared to more conventional catalysts like NiO.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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