NaNiPO4
NaNiPO4 is a stable, insulating transition-metal phosphate that serves as an important research material for exploring sodium-based electrochemical frameworks.
About NaNiPO4
NaNiPO4 is a transition-metal phosphate characterized by its wide-gap insulating electronic profile. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical family, supported by significant data across multiple structural databases. Its inherent stability makes it a compelling candidate for fundamental research into ion-conducting frameworks.
The material is primarily investigated for its potential utility in electrochemical systems and battery technology. By leveraging the redox activity of the nickel center within the phosphate framework, researchers explore its capacity to facilitate ion transport and storage, positioning it as a functional component in the ongoing development of next-generation solid-state materials.
Key Properties
Cross-validated computational properties for NaNiPO4, 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 NaNiPO4. 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 NaNiPO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.04 | 0.0000 | -2.241 | — |
| Pnma (No. 62) | orthorhombic | 3.59 | 0.0000 | -6.924 | 3.40 |
| Pnma (No. 62) | orthorhombic | 0.60 | 0.0000 | -1.891 | — |
| Cmcm (No. 63) | orthorhombic | 0.45 | 0.0007 | -1.891 | — |
| Pnma (No. 62) | orthorhombic | 0.61 | 0.0100 | -1.881 | — |
| Cmcm (No. 63) | orthorhombic | 0.52 | 0.0106 | -1.881 | — |
| — | — | 4.03 | 0.0233 | -2.218 | — |
| Pnma (No. 62) | orthorhombic | 3.68 | 0.0264 | -6.898 | 3.72 |
| Cmcm (No. 63) | orthorhombic | 3.15 | 0.0317 | -6.893 | 3.85 |
| — | — | 3.20 | 0.2046 | -2.037 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.63 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.81 |
Applications
Where NaNiPO4 is used.
Frequently Asked Questions
Common questions about NaNiPO4, answered from cross-validated data.
What is NaNiPO4?
NaNiPO4 is a stable, insulating transition-metal phosphate that serves as an important research material for exploring sodium-based electrochemical frameworks.
What is NaNiPO4 used for?
What is the band gap of NaNiPO4?
Is NaNiPO4 a metal, semiconductor, or insulator?
Is NaNiPO4 thermodynamically stable?
What is the crystal structure of NaNiPO4?
What is the density of NaNiPO4?
How many polymorphs of NaNiPO4 are known?
What elements does NaNiPO4 contain?
Where does the data for NaNiPO4 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, NaNiPO4 serves as a structural analog to well-known battery cathode materials like LiFePO4 and LiMnPO4. While its lithium-based counterparts are extensively deployed in commercial energy storage, NaNiPO4 provides a distinct sodium-based framework that offers unique insights into the influence of alkali-metal substitution on the stability and electrochemical performance of phosphate-based materials.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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