Zr2P2O9
Zr2P2O9 is a stable, insulating zirconium phosphate compound known for its structural diversity and potential in high-performance ceramic applications.
About Zr2P2O9
Zr2P2O9 is a zirconium-based phosphate that functions as a wide-gap insulator. Its electronic character and position on the convex hull indicate that it is a thermodynamically stable material, making it a robust candidate for applications requiring chemical and thermal durability. The compound is characterized by a diverse structural landscape, with multiple reported configurations across materials databases. This structural flexibility highlights its potential utility in specialized ceramic or dielectric technologies where stability is paramount.
Key Properties
Cross-validated computational properties for Zr2P2O9, 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 Zr2P2O9. 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 Zr2P2O9, 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. |
|---|---|---|---|---|---|
| — | — | 4.49 | 0.0000 | -3.144 | — |
| C2/m (No. 12) | monoclinic | 4.36 | 0.0000 | -2.991 | — |
| Cmce (No. 64) | orthorhombic | 4.11 | 0.0000 | -8.873 | 3.74 |
| — | — | 4.52 | 0.0018 | -3.142 | — |
| C2/m (No. 12) | monoclinic | 4.11 | 0.0018 | -8.871 | 3.74 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.80 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.69 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.60 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.61 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.91 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.92 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.71 |
Applications
Where Zr2P2O9 is used.
Frequently Asked Questions
Common questions about Zr2P2O9, answered from cross-validated data.
What is Zr2P2O9?
Zr2P2O9 is a stable, insulating zirconium phosphate compound known for its structural diversity and potential in high-performance ceramic applications.
What is Zr2P2O9 used for?
What is the band gap of Zr2P2O9?
Is Zr2P2O9 a metal, semiconductor, or insulator?
Is Zr2P2O9 thermodynamically stable?
What is the crystal structure of Zr2P2O9?
What is the density of Zr2P2O9?
How many polymorphs of Zr2P2O9 are known?
What elements does Zr2P2O9 contain?
Where does the data for Zr2P2O9 come from?
How It Compares
As a stable phosphate, Zr2P2O9 represents a distinct structural arrangement within the broader family of zirconium-phosphorus-oxygen compounds. It serves as a foundational example of how zirconium and phosphorus can combine to form highly stable, insulating frameworks suitable for advanced material engineering.
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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