Pr2O3
Praseodymium(III) oxide · Praseodymia
Praseodymium(III) oxide is a stable, insulating rare-earth compound widely utilized in the manufacturing of optical glass, ceramics, and chemical catalysts.
About Praseodymium(III) oxide
Praseodymium(III) oxide is a thermodynamically stable binary oxide that functions as a wide-band-gap insulator. Its electronic structure and chemical robustness make it a vital material in the processing of rare-earth compounds and high-performance ceramics.
Due to its structural versatility, this compound is frequently studied for its potential in advanced electronic and optical applications. It serves as a foundational material for developing specialized glass compositions and as a critical component in the synthesis of complex oxide systems.
Key Properties
Cross-validated computational properties for Praseodymium(III) oxide, 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 Pr2O3. 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 Pr2O3, 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. |
|---|---|---|---|---|---|
| — | — | 3.91 | 0.0000 | -3.576 | — |
| P-3m1 (No. 164) | trigonal | 3.90 | 0.0000 | -3.539 | — |
| Ia-3 (No. 206) | cubic | 3.66 | 0.0000 | -8.616 | 6.17 |
| P-3m1 (No. 164) | trigonal | 3.75 | 0.0010 | -8.615 | 6.90 |
| — | — | 3.86 | 0.0031 | -3.573 | — |
| C2/m (No. 12) | monoclinic | 3.69 | 0.0044 | -3.535 | — |
| Ia-3 (No. 206) | cubic | 3.79 | 0.0048 | -3.535 | — |
| C2/m (No. 12) | monoclinic | 3.55 | 0.0055 | -8.611 | 6.76 |
| — | — | 3.70 | 0.0269 | -3.549 | — |
| — | — | 3.92 | 0.0289 | -3.547 | — |
| — | — | 3.98 | 0.0547 | -3.521 | — |
| — | — | 2.45 | 0.0923 | -3.484 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Pr2O3.
Applications
Where Praseodymium(III) oxide is used.
Frequently Asked Questions
Common questions about Praseodymium(III) oxide, answered from cross-validated data.
What is Pr2O3?
Praseodymium(III) oxide is a stable, insulating rare-earth compound widely utilized in the manufacturing of optical glass, ceramics, and chemical catalysts.
What is Pr2O3 used for?
What is the band gap of Pr2O3?
Is Pr2O3 a metal, semiconductor, or insulator?
Is Pr2O3 thermodynamically stable?
What is the crystal structure of Pr2O3?
What is the density of Pr2O3?
How many polymorphs of Pr2O3 are known?
How is Pr2O3 synthesized?
What elements does Pr2O3 contain?
Where does the data for Pr2O3 come from?
How It Compares
As a primary rare-earth oxide, this compound serves as a benchmark for stability and insulating behavior within its chemical family, providing a reliable baseline for the synthesis of more complex praseodymium-based materials.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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