Na2CaP2O7
Na2CaP2O7 is a thermodynamically stable, insulating phosphate compound known for its structural diversity and potential utility in advanced materials applications.
About Na2CaP2O7
Na2CaP2O7 is a complex phosphate compound characterized by its wide-gap insulating electronic nature. As a thermodynamically stable material residing on the convex hull, it exhibits robust structural integrity that makes it a subject of interest for fundamental solid-state research. Its chemical composition, involving sodium, calcium, phosphorus, and oxygen, allows for diverse structural arrangements, as evidenced by its multiple reported crystallographic forms. This stability suggests potential utility in applications requiring stable dielectric or host materials where electronic insulation is a primary requirement. Its structural versatility is supported by a growing body of data across various material databases, highlighting its significance in the broader landscape of inorganic phosphates.
Key Properties
Cross-validated computational properties for Na2CaP2O7, 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 Na2CaP2O7. 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 Na2CaP2O7, 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. |
|---|---|---|---|---|---|
| — | — | 5.34 | 0.0000 | -2.790 | — |
| P-1 (No. 2) | triclinic | 5.28 | 0.0000 | -2.616 | — |
| P-1 (No. 2) | triclinic | 4.96 | 0.0000 | -7.066 | 2.63 |
| P-1 (No. 2) | triclinic | — | — | — | 2.80 |
| P-1 (No. 2) | triclinic | — | — | — | 2.79 |
| P-1 (No. 2) | triclinic | — | — | — | 2.63 |
| P-1 (No. 2) | triclinic | — | — | — | 2.68 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2CaP2O7.
Applications
Where Na2CaP2O7 is used.
Frequently Asked Questions
Common questions about Na2CaP2O7, answered from cross-validated data.
What is Na2CaP2O7?
Na2CaP2O7 is a thermodynamically stable, insulating phosphate compound known for its structural diversity and potential utility in advanced materials applications.
What is Na2CaP2O7 used for?
What is the band gap of Na2CaP2O7?
Is Na2CaP2O7 a metal, semiconductor, or insulator?
Is Na2CaP2O7 thermodynamically stable?
What is the crystal structure of Na2CaP2O7?
How many polymorphs of Na2CaP2O7 are known?
How is Na2CaP2O7 synthesized?
What elements does Na2CaP2O7 contain?
Where does the data for Na2CaP2O7 come from?
How It Compares
As a distinct inorganic phosphate, Na2CaP2O7 serves as a representative example of stable, insulating complex oxides. While it does not belong to a specific, widely categorized family in this context, its thermodynamic stability and structural diversity position it as a reliable candidate for comparative studies involving alkali-alkaline earth phosphate systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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