Nb3O9Pr
Nb3O9Pr is a semiconducting perovskite oxide compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About Nb3O9Pr
Nb3O9Pr is a semiconducting perovskite oxide that occupies a unique position within its structural family. Its thermodynamic profile places it near the stability hull, suggesting it is a viable candidate for experimental synthesis and characterization in solid-state chemistry research. The material is of significant interest for its potential role in electronic and optoelectronic applications. By leveraging the interplay between the niobium, oxygen, and praseodymium coordination environments, this compound offers a distinct electronic landscape compared to traditional dielectric perovskites.
Key Properties
Cross-validated computational properties for Nb3O9Pr, 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 Nb3O9Pr. 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 Nb3O9Pr, 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 | 2.85 | 0.0073 | -9.369 | 5.34 |
| P-1 (No. 2) | triclinic | 1.72 | 0.0348 | -9.341 | 4.96 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | monoclinic | — | — | — | 1.40 |
Applications
Where Nb3O9Pr is used.
Frequently Asked Questions
Common questions about Nb3O9Pr, answered from cross-validated data.
What is Nb3O9Pr?
Nb3O9Pr is a semiconducting perovskite oxide compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is Nb3O9Pr used for?
What is the band gap of Nb3O9Pr?
Is Nb3O9Pr a metal, semiconductor, or insulator?
Is Nb3O9Pr thermodynamically stable?
What is the crystal structure of Nb3O9Pr?
What is the density of Nb3O9Pr?
How many polymorphs of Nb3O9Pr are known?
What elements does Nb3O9Pr contain?
Where does the data for Nb3O9Pr come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly studied ferroelectric BaTiO3 or the magnetic transition metal oxides like LaMnO3 and LaFeO3, Nb3O9Pr represents a more specialized member of the perovskite family. While materials like LaAlO3 are frequently utilized as stable substrate materials, Nb3O9Pr provides a different semiconducting character that distinguishes it from the metallic behavior often observed in compounds such as LaNiO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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