FNa2NiO4P
FNa2NiO4P is a thermodynamically stable, insulating transition-metal phosphate used in materials research for electrochemical energy storage.
About FNa2NiO4P
FNa2NiO4P is a distinct transition-metal phosphate characterized by its wide-band-gap insulating electronic profile. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the broader family of phosphate-based materials.
This compound is primarily investigated for its potential in electrochemical applications where structural integrity and insulating properties are advantageous. Its unique composition, incorporating fluorine alongside nickel and sodium, positions it as a specialized candidate for research into next-generation battery electrode architectures.
Key Properties
Cross-validated computational properties for FNa2NiO4P, 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 FNa2NiO4P. 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 FNa2NiO4P, 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/c (No. 14) | monoclinic | 4.38 | 0.0000 | -6.411 | 3.58 |
| — | — | — | — | — | — |
| P21/c (No. 14) | monoclinic | — | — | — | 0.88 |
Applications
Where FNa2NiO4P is used.
Frequently Asked Questions
Common questions about FNa2NiO4P, answered from cross-validated data.
What is FNa2NiO4P?
FNa2NiO4P is a thermodynamically stable, insulating transition-metal phosphate used in materials research for electrochemical energy storage.
What is FNa2NiO4P used for?
What is the band gap of FNa2NiO4P?
Is FNa2NiO4P a metal, semiconductor, or insulator?
Is FNa2NiO4P thermodynamically stable?
What is the crystal structure of FNa2NiO4P?
What is the density of FNa2NiO4P?
How many polymorphs of FNa2NiO4P are known?
What elements does FNa2NiO4P contain?
Where does the data for FNa2NiO4P come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse class of transition-metal phosphates, FNa2NiO4P offers a different chemical landscape compared to the well-known olivine-structured cathode materials like LiFePO4 or LiCoPO4. While its siblings are frequently utilized for their lithium-ion intercalation capabilities, this sodium-rich fluorinated variant serves as a critical point of comparison for exploring alternative ion-conduction pathways and structural stability in non-lithium systems.
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).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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