MnBO3
manganese borate
MnBO3 is a semiconducting manganese borate oxide currently being investigated for its potential utility in electrochemical oxygen-evolution catalysis.
About manganese borate
MnBO3 is a semiconducting oxide borate that sits near the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis and structural characterization. Its unique composition of manganese and boron within an oxide framework positions it as an intriguing material for catalytic applications.
As an oxygen-evolution catalyst, this compound offers a distinct electronic environment compared to traditional transition metal oxides. Its structural versatility, evidenced by multiple reported configurations, makes it a subject of interest for researchers seeking to optimize catalytic activity in electrochemical systems.
Key Properties
Cross-validated computational properties for manganese borate, aggregated across 3 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 MnBO3. 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 MnBO3, 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-3c (No. 167) | trigonal | 0.00 | 0.0065 | -2.146 | — |
| C2/c (No. 15) | monoclinic | 0.15 | 0.0204 | -8.546 | 4.17 |
| P-1 (No. 2) | triclinic | 0.60 | 0.0323 | -8.534 | 3.97 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0444 | -8.522 | 3.97 |
| — | — | 0.63 | 0.1614 | -2.314 | — |
| — | — | 0.00 | 0.1724 | -2.303 | — |
| P-6 (No. 174) | hexagonal | 0.57 | 0.2258 | -8.340 | 3.02 |
| P-6 (No. 174) | hexagonal | 0.00 | 0.2273 | -1.925 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 1.0810 | -7.485 | 4.82 |
| — | — | 0.00 | 1.2014 | -1.274 | — |
| — | — | 0.00 | 2.4172 | -0.058 | — |
| R-3c (No. 167) | trigonal | — | — | — | 4.31 |
Applications
Where manganese borate is used.
Frequently Asked Questions
Common questions about manganese borate, answered from cross-validated data.
What is MnBO3?
MnBO3 is a semiconducting manganese borate oxide currently being investigated for its potential utility in electrochemical oxygen-evolution catalysis.
What is MnBO3 used for?
What is the band gap of MnBO3?
Is MnBO3 a metal, semiconductor, or insulator?
Is MnBO3 thermodynamically stable?
What is the crystal structure of MnBO3?
What is the density of MnBO3?
How many polymorphs of MnBO3 are known?
What elements does MnBO3 contain?
Where does the data for MnBO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the well-established battery cathode materials such as LiCoO2 or LiMn2O4, MnBO3 represents a more specialized class of borate-based oxides. While compounds like LaMnO3 are frequently studied for their magnetic and electronic properties, MnBO3 offers a different structural motif that may provide unique active sites for oxygen evolution reactions compared to the more common perovskite-structured oxides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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