NaFePO4
maricite · sodium iron phosphate
NaFePO4 is a stable, insulating transition-metal phosphate being researched as a sustainable cathode material for sodium-ion batteries.
About maricite
NaFePO4 is a transition-metal phosphate that exists as a thermodynamically stable phase on the convex hull. As a wide-band-gap insulator, its electronic properties are characteristic of its structural framework, which has been extensively documented across multiple databases. Its stability and composition make it a significant subject of study for advanced electrochemical applications.
This compound plays a critical role in the development of sustainable battery technologies. By leveraging the abundance of sodium, researchers utilize this material to explore high-performance cathode alternatives that could potentially reduce reliance on scarcer elements in energy storage systems.
Key Properties
Cross-validated computational properties for maricite, 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 NaFePO4. 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 NaFePO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.66 | 0.0000 | -2.367 | — |
| Pnma (No. 62) | orthorhombic | 1.26 | 0.0000 | -7.414 | 3.79 |
| Pnma (No. 62) | orthorhombic | 3.58 | 0.0049 | -7.409 | 3.67 |
| Cmcm (No. 63) | orthorhombic | 3.70 | 0.0058 | -7.408 | 3.58 |
| — | — | 3.65 | 0.0070 | -2.360 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0077 | -2.001 | — |
| — | — | 3.43 | 0.0103 | -2.356 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0165 | -1.993 | — |
| Pnma (No. 62) | orthorhombic | 0.53 | 0.0404 | -7.374 | 3.39 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.71 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaFePO4.
Applications
Where maricite is used.
Frequently Asked Questions
Common questions about maricite, answered from cross-validated data.
What is NaFePO4?
NaFePO4 is a stable, insulating transition-metal phosphate being researched as a sustainable cathode material for sodium-ion batteries.
What is NaFePO4 used for?
What is the band gap of NaFePO4?
Is NaFePO4 a metal, semiconductor, or insulator?
Is NaFePO4 thermodynamically stable?
What is the crystal structure of NaFePO4?
What is the density of NaFePO4?
How many polymorphs of NaFePO4 are known?
How is NaFePO4 synthesized?
What elements does NaFePO4 contain?
Where does the data for NaFePO4 come from?
Related Research
How a sodium ion battery works, its cathode and hard-carbon anode materials, and how its cost, energy density and commercial status compare with lithium-ion.
Four invention candidates rated 'plausible' by web-search-based competitive analysis were instantly killed when tested against real warehouse data. The patent-clear composition finder's core anti-join produced false results because the canonical crosswalk was never built, patent formulas were stored as un-reduced supercells, and 12.4% of formula values were filesystem paths.
How It Compares
Within the transition-metal phosphates class.
Within the family of transition-metal phosphates, NaFePO4 serves as a sodium-based counterpart to the widely utilized LiFePO4. While LiFePO4 is the industry standard for lithium-ion battery cathodes, NaFePO4 offers a distinct structural and chemical profile that provides a pathway for sodium-ion battery innovation, contrasting with other members like LiMnPO4 and LiCoPO4 which are typically optimized for different voltage windows and energy densities.
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)
- 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)
- 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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