NaFeP2O7
NaFeP2O7 is a stable semiconducting transition-metal phosphate used in materials research for electrochemical applications.
About NaFeP2O7
NaFeP2O7 is a transition-metal phosphate that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a structurally robust material within the broader family of phosphate-based inorganic compounds. Its unique composition of sodium, iron, phosphorus, and oxygen allows it to serve as a candidate for advanced electrochemical systems. The material is of significant interest to researchers investigating stable frameworks for ion transport and battery electrode development.
Key Properties
Cross-validated computational properties for NaFeP2O7, 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 NaFeP2O7, 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 | 2.56 | 0.0000 | -7.528 | 3.03 |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0016 | -7.527 | 3.12 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.03 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.24 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.09 |
| P21/c (No. 14) | monoclinic | — | — | — | 0.83 |
Applications
Where NaFeP2O7 is used.
Frequently Asked Questions
Common questions about NaFeP2O7, answered from cross-validated data.
What is NaFeP2O7?
NaFeP2O7 is a stable semiconducting transition-metal phosphate used in materials research for electrochemical applications.
What is NaFeP2O7 used for?
What is the band gap of NaFeP2O7?
Is NaFeP2O7 a metal, semiconductor, or insulator?
Is NaFeP2O7 thermodynamically stable?
What is the crystal structure of NaFeP2O7?
What is the density of NaFeP2O7?
How many polymorphs of NaFeP2O7 are known?
What elements does NaFeP2O7 contain?
Where does the data for NaFeP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse class of transition-metal phosphates, NaFeP2O7 serves as a sodium-based analogue to the well-characterized LiFeP2O7. While materials like LiFePO4 are widely recognized for their role in commercial energy storage, NaFeP2O7 offers a distinct structural motif that differentiates it from the olivine-type phosphates, providing a unique platform for studying alkali-ion mobility in pyrophosphate frameworks.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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