BaMn4O8
BaMn4O8 is a semiconducting, metastable manganese-based oxide utilized in the study of oxygen-evolution catalytic processes.
About BaMn4O8
BaMn4O8 is a complex oxide belonging to the class of oxygen-evolution catalysts. Characterized by its semiconducting electronic nature, this material represents a specialized inorganic structure that is of significant interest for its potential in electrochemical energy conversion processes.
As a metastable phase, the compound offers a unique structural framework for catalytic activity. Its existence across multiple reported structures highlights its importance in materials science, particularly for researchers investigating the relationship between crystal lattice configuration and catalytic efficiency in oxygen-evolving systems.
Key Properties
Cross-validated computational properties for BaMn4O8, 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 BaMn4O8. 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 BaMn4O8, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 0.00 | 0.0168 | -2.036 | — |
| P-1 (No. 2) | triclinic | 0.40 | 0.0285 | -8.153 | 4.89 |
| — | — | 0.00 | 0.0317 | -2.065 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0600 | -8.121 | 5.32 |
| I4/m (No. 87) | tetragonal | 0.00 | 0.0608 | -8.120 | 5.32 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2041 | -1.848 | — |
| P-31m (No. 162) | trigonal | 0.00 | 0.2533 | -1.799 | — |
| P-31m (No. 162) | trigonal | 0.00 | 0.3478 | -7.833 | 3.75 |
| I4/m (No. 87) | tetragonal | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaMn4O8.
Applications
Where BaMn4O8 is used.
Frequently Asked Questions
Common questions about BaMn4O8, answered from cross-validated data.
What is BaMn4O8?
BaMn4O8 is a semiconducting, metastable manganese-based oxide utilized in the study of oxygen-evolution catalytic processes.
What is BaMn4O8 used for?
What is the band gap of BaMn4O8?
Is BaMn4O8 a metal, semiconductor, or insulator?
Is BaMn4O8 thermodynamically stable?
What is the crystal structure of BaMn4O8?
How many polymorphs of BaMn4O8 are known?
How is BaMn4O8 synthesized?
What elements does BaMn4O8 contain?
Where does the data for BaMn4O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, BaMn4O8 occupies a distinct niche compared to more common battery-related oxides like LiMn2O4 or LiCoO2. While materials such as LaMnO3 or NiO are frequently studied for their robust stability and catalytic performance, BaMn4O8 provides a metastable alternative that challenges standard structural paradigms, offering a different pathway for optimizing oxygen-evolution reaction kinetics.
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)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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