Ba6Mn5O16
Ba6Mn5O16 is a semiconducting barium manganese oxide that serves as a potential catalyst for oxygen-evolution reactions.
About Ba6Mn5O16
Ba6Mn5O16 is a complex semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its structural configuration and electronic properties make it a subject of interest for electrochemical processes where efficient oxygen production is required. The material is considered to be near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis and characterization.
As a manganese-based oxide, it contributes to the broader field of transition metal catalysts designed for energy conversion technologies. Its semiconducting nature provides a distinct electronic profile compared to metallic or purely insulating catalysts, offering unique pathways for charge transfer during catalytic cycles.
Key Properties
Cross-validated computational properties for Ba6Mn5O16, 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 Ba6Mn5O16. 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 Ba6Mn5O16, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.53 | 0.0000 | -2.538 | — |
| Cmce (No. 64) | orthorhombic | 1.65 | 0.0022 | -7.578 | 5.90 |
| Cmce (No. 64) | orthorhombic | — | — | — | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 6.00 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba6Mn5O16.
Applications
Where Ba6Mn5O16 is used.
Frequently Asked Questions
Common questions about Ba6Mn5O16, answered from cross-validated data.
What is Ba6Mn5O16?
Ba6Mn5O16 is a semiconducting barium manganese oxide that serves as a potential catalyst for oxygen-evolution reactions.
What is Ba6Mn5O16 used for?
What is the band gap of Ba6Mn5O16?
Is Ba6Mn5O16 a metal, semiconductor, or insulator?
Is Ba6Mn5O16 thermodynamically stable?
What is the crystal structure of Ba6Mn5O16?
How many polymorphs of Ba6Mn5O16 are known?
How is Ba6Mn5O16 synthesized?
What elements does Ba6Mn5O16 contain?
Where does the data for Ba6Mn5O16 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the well-established lithium-based battery materials such as LiCoO2 or LiMn2O4, Ba6Mn5O16 represents a more specialized structural arrangement within the oxide catalyst family. While simple binary oxides like NiO are widely utilized for their robustness, Ba6Mn5O16 offers a more complex lattice that may provide tunable catalytic activity compared to perovskite-structured siblings like LaMnO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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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