MnPO4
Manganese(III) phosphate · Manganese phosphate
Manganese(III) phosphate is a stable semiconducting oxide utilized as a catalyst for oxygen-evolution reactions in electrochemical applications.
About Manganese(III) phosphate
Manganese(III) phosphate is a thermodynamically stable compound that functions as a semiconductor within the class of oxide oxygen-evolution catalysts. Its structural robustness is evidenced by a significant number of reported crystal structures, reflecting its versatility in solid-state chemistry.
As an oxygen-evolution catalyst, this material is essential for facilitating electrochemical reactions in energy storage and conversion technologies. Its electronic properties allow it to participate effectively in surface-mediated processes, making it a subject of interest for researchers optimizing catalytic efficiency.
Key Properties
Cross-validated computational properties for Manganese(III) phosphate, 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 MnPO4. 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 MnPO4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.99 | 0.0000 | -8.172 | 3.80 |
| C2/c (No. 15) | monoclinic | 0.63 | 0.0000 | -2.085 | — |
| Pnma (No. 62) | orthorhombic | 0.68 | 0.0017 | -8.170 | 3.80 |
| Pnma (No. 62) | orthorhombic | 0.30 | 0.0111 | -2.074 | — |
| Cmcm (No. 63) | orthorhombic | 1.94 | 0.0133 | -8.159 | 3.65 |
| Pnma (No. 62) | orthorhombic | 0.46 | 0.0138 | -8.158 | 3.62 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0188 | -2.066 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0188 | -2.066 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0235 | -8.148 | 3.24 |
| C2/c (No. 15) | monoclinic | 1.05 | 0.0265 | -8.145 | 3.42 |
| P21/c (No. 14) | monoclinic | 0.91 | 0.0323 | -8.140 | 2.88 |
| P-1 (No. 2) | triclinic | 0.18 | 0.0443 | -2.041 | — |
Applications
Where Manganese(III) phosphate is used.
Frequently Asked Questions
Common questions about Manganese(III) phosphate, answered from cross-validated data.
What is MnPO4?
Manganese(III) phosphate is a stable semiconducting oxide utilized as a catalyst for oxygen-evolution reactions in electrochemical applications.
What is MnPO4 used for?
What is the band gap of MnPO4?
Is MnPO4 a metal, semiconductor, or insulator?
Is MnPO4 thermodynamically stable?
What is the crystal structure of MnPO4?
What is the density of MnPO4?
How many polymorphs of MnPO4 are known?
What elements does MnPO4 contain?
Where does the data for MnPO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the layered transition metal oxides such as LiCoO2 or LiNiO2 that are frequently utilized in battery cathodes, MnPO4 represents a distinct structural motif within the broader family of oxygen-evolution catalysts. While materials like LaMnO3 share manganese as a primary transition metal, the phosphate framework in MnPO4 provides a different electronic environment compared to the perovskite-based architectures of LaMnO3 or BiFeO3, offering unique pathways for catalytic activity.
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)
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