BaMnO3
BaMnO3 is a stable, semiconducting oxide material utilized primarily in the development of efficient oxygen-evolution catalysts for electrochemical applications.
About BaMnO3
BaMnO3 is a semiconducting oxide that stands out for its thermodynamic stability, placing it directly on the convex hull. As a member of the oxygen-evolution catalyst class, it provides a robust structural framework for studying electron transfer processes in electrochemical environments.
This compound is frequently investigated for its potential in energy conversion technologies. Its ability to maintain structural integrity while facilitating catalytic reactions makes it a significant subject for researchers aiming to optimize the efficiency of water-splitting systems.
Key Properties
Cross-validated computational properties for BaMnO3, 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 BaMnO3. 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 BaMnO3, 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 | 0.90 | 0.0000 | -7.675 | 6.09 |
| P63/mmc (No. 194) | hexagonal | 0.84 | 0.0012 | -7.674 | 6.01 |
| R-3m (No. 166) | trigonal | 0.87 | 0.0018 | -7.673 | 5.96 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0052 | -7.670 | 6.07 |
| P63cm (No. 185) | hexagonal | 2.09 | 0.0056 | -7.669 | 5.72 |
| P63mc (No. 186) | hexagonal | 1.89 | 0.0076 | -7.667 | 5.77 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0078 | -7.667 | 5.76 |
| P63/mmc (No. 194) | hexagonal | 0.75 | 0.0132 | -7.662 | 6.20 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1337 | -7.541 | 6.08 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.80 |
| Pm-3m (No. 221) | Cubic | — | — | — | 6.08 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaMnO3.
Applications
Where BaMnO3 is used.
Frequently Asked Questions
Common questions about BaMnO3, answered from cross-validated data.
What is BaMnO3?
BaMnO3 is a stable, semiconducting oxide material utilized primarily in the development of efficient oxygen-evolution catalysts for electrochemical applications.
What is BaMnO3 used for?
What is the band gap of BaMnO3?
Is BaMnO3 a metal, semiconductor, or insulator?
Is BaMnO3 thermodynamically stable?
What is the crystal structure of BaMnO3?
What is the density of BaMnO3?
How many polymorphs of BaMnO3 are known?
How is BaMnO3 synthesized?
What elements does BaMnO3 contain?
Where does the data for BaMnO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, BaMnO3 is distinguished by its specific structural stability compared to more complex layered oxides like LiCoO2 or LiNiO2. While it shares the manganese-based transition metal framework found in LaMnO3, its barium-based lattice offers a unique electronic environment that differentiates its catalytic performance from other common members such as NiO or BiFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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