Li3MnPCO7
Li3MnPCO7 is a metastable, insulating phosphate-based material investigated for its potential role as a cathode in advanced lithium-ion battery technology.
About Li3MnPCO7
Li3MnPCO7 is a complex, metastable inorganic compound categorized within the family of olivine phosphate cathodes. As a wide-band-gap insulating material, it represents a specialized structural variation designed to explore the electrochemical potential of lithium-based polyanionic frameworks. Its unique stoichiometry involving carbon, phosphorus, and manganese suggests a distinct coordination environment compared to traditional battery materials.
This compound is of significant interest in materials research due to its structural complexity and the ongoing effort to stabilize metastable phases for energy storage. By investigating its electronic character and thermodynamic behavior, researchers aim to unlock new pathways for cathode design that could eventually improve the stability and power density of next-generation lithium-ion battery systems.
Key Properties
Cross-validated computational properties for Li3MnPCO7, aggregated across 2 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 Li3MnPCO7. 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 Li3MnPCO7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 2.11 | 0.0373 | -2.121 | — |
| P21 (No. 4) | monoclinic | 3.81 | 0.0473 | -7.357 | 2.66 |
| P-1 (No. 2) | triclinic | 3.73 | 0.0488 | -7.356 | 2.61 |
| P21/m (No. 11) | monoclinic | 1.82 | 0.0490 | -2.109 | — |
| P21/m (No. 11) | monoclinic | 3.68 | 0.0497 | -7.355 | 2.70 |
| P1 (No. 1) | triclinic | 3.47 | 0.0583 | -7.346 | 2.73 |
| P-1 (No. 2) | triclinic | 2.45 | 0.0599 | -2.098 | — |
| P1 (No. 1) | triclinic | 3.42 | 0.0607 | -7.344 | 2.73 |
| P1 (No. 1) | triclinic | 3.51 | 0.0611 | -7.344 | 2.73 |
| P1 (No. 1) | triclinic | 3.52 | 0.0629 | -7.342 | 2.73 |
| P21/c (No. 14) | monoclinic | 4.14 | 0.0633 | -7.341 | 2.80 |
| P21/c (No. 14) | monoclinic | 4.10 | 0.0634 | -7.341 | 2.80 |
Applications
Where Li3MnPCO7 is used.
Frequently Asked Questions
Common questions about Li3MnPCO7, answered from cross-validated data.
What is Li3MnPCO7?
Li3MnPCO7 is a metastable, insulating phosphate-based material investigated for its potential role as a cathode in advanced lithium-ion battery technology.
What is Li3MnPCO7 used for?
What is the band gap of Li3MnPCO7?
Is Li3MnPCO7 a metal, semiconductor, or insulator?
Is Li3MnPCO7 thermodynamically stable?
What is the crystal structure of Li3MnPCO7?
How many polymorphs of Li3MnPCO7 are known?
What elements does Li3MnPCO7 contain?
Where does the data for Li3MnPCO7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse class of olivine phosphate cathodes, Li3MnPCO7 occupies a unique position as a metastable phase compared to the highly stable and widely utilized LiFePO4. While LiFePO4 and LiMnPO4 are well-established, commercially relevant materials, Li3MnPCO7 serves as a structural outlier that challenges the conventional stoichiometry found in simpler relatives like Li2MnP2O7, offering a broader landscape for studying ion mobility and redox behavior in complex phosphate frameworks.
Related Compounds
Other Olivine Phosphate Cathodes 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li3MnPCO7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →