Na3MnPCO7
Na3MnPCO7 is a stable, insulating transition-metal phosphate compound utilized in advanced materials research for energy storage.
About Na3MnPCO7
Na3MnPCO7 is a complex transition-metal phosphate characterized by its wide-gap insulating electronic structure. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural framework with significant potential for electrochemical applications. Its unique composition of sodium, manganese, phosphorus, carbon, and oxygen allows for versatile structural arrangements, as evidenced by its presence in multiple structural databases.
The material is of particular interest to researchers investigating next-generation battery technologies and solid-state ion conductors. Its stability and insulating nature make it a compelling subject for studies focused on ion mobility and structural integrity within phosphate-based host lattices for electrochemical energy storage.
Key Properties
Cross-validated computational properties for Na3MnPCO7, 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 Na3MnPCO7. 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 Na3MnPCO7, 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. |
|---|---|---|---|---|---|
| — | — | 3.42 | 0.0000 | -2.298 | — |
| P21/m (No. 11) | monoclinic | 2.12 | 0.0000 | -2.027 | — |
| P21/m (No. 11) | monoclinic | 2.08 | 0.0000 | -7.165 | 2.87 |
| P21 (No. 4) | monoclinic | 3.28 | 0.0097 | -7.156 | 2.84 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.96 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.87 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.97 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.97 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.03 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.93 |
Applications
Where Na3MnPCO7 is used.
Frequently Asked Questions
Common questions about Na3MnPCO7, answered from cross-validated data.
What is Na3MnPCO7?
Na3MnPCO7 is a stable, insulating transition-metal phosphate compound utilized in advanced materials research for energy storage.
What is Na3MnPCO7 used for?
What is the band gap of Na3MnPCO7?
Is Na3MnPCO7 a metal, semiconductor, or insulator?
Is Na3MnPCO7 thermodynamically stable?
What is the crystal structure of Na3MnPCO7?
How many polymorphs of Na3MnPCO7 are known?
What elements does Na3MnPCO7 contain?
Where does the data for Na3MnPCO7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, Na3MnPCO7 occupies a distinct niche compared to well-known lithium-based analogs like LiMnPO4 or LiFePO4. While its siblings are primarily recognized for their roles in lithium-ion battery cathodes, Na3MnPCO7 leverages its specific sodium-rich stoichiometry to explore alternative charge-carrier pathways, distinguishing it from the more traditional olivine-structured phosphates.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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