Na2LiMnPCO7
This complex inorganic compound is a mixed-metal phosphate-carbonate material primarily investigated for its potential role in electrochemical energy storage systems. It is studied as a candidate cathode material for advanced battery technologies due to its unique structural framework.
Key Properties
Cross-validated computational properties for Na2LiMnPCO7, 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.
Reported Structures
Lowest-energy structures reported for Na2LiMnPCO7, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 3.67 | 0.0185 | -7.227 | 2.79 |
| P1 (No. 1) | triclinic | 3.43 | 0.0209 | -7.224 | 2.81 |
| P21/m (No. 11) | monoclinic | 3.86 | 0.0231 | -7.222 | 2.71 |
| P1 (No. 1) | triclinic | 3.68 | 0.0239 | -7.221 | 2.83 |
| P1 (No. 1) | triclinic | 3.70 | 0.0242 | -7.221 | 2.83 |
| P1 (No. 1) | triclinic | 3.74 | 0.0249 | -7.220 | 2.83 |
| P1 (No. 1) | triclinic | 3.70 | 0.0251 | -7.220 | 2.84 |
| P1 (No. 1) | triclinic | 3.73 | 0.0258 | -7.219 | 2.84 |
| P1 (No. 1) | triclinic | 3.70 | 0.0259 | -7.219 | 2.82 |
| Pc (No. 7) | monoclinic | 3.61 | 0.0269 | -7.218 | 2.82 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.71 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.87 |
Applications
Where Na2LiMnPCO7 is used.
Frequently Asked Questions
Common questions about Na2LiMnPCO7, answered from cross-validated data.
What is Na2LiMnPCO7?
This complex inorganic compound is a mixed-metal phosphate-carbonate material primarily investigated for its potential role in electrochemical energy storage systems. It is studied as a candidate cathode material for advanced battery technologies due to its unique structural framework.
What is Na2LiMnPCO7 used for?
What is the band gap of Na2LiMnPCO7?
Is Na2LiMnPCO7 a metal, semiconductor, or insulator?
Is Na2LiMnPCO7 thermodynamically stable?
What is the crystal structure of Na2LiMnPCO7?
What is the density of Na2LiMnPCO7?
How many polymorphs of Na2LiMnPCO7 are known?
What elements does Na2LiMnPCO7 contain?
Where does the data for Na2LiMnPCO7 come from?
Related Compounds
Other Transition-Metal Phosphates 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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