Ba2O20Pr4Ti6
Ba2O20Pr4Ti6 is a semiconducting perovskite titanate that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
About Ba2O20Pr4Ti6
Ba2O20Pr4Ti6 is a complex perovskite titanate characterized by its semiconducting electronic nature. As a near-hull stable material, it holds significant potential for synthesis and further investigation within the broader family of titanate-based ceramics.
Its structural complexity and electronic properties make it a compelling candidate for materials science studies exploring the interplay between rare-earth elements and transition metal oxides. Researchers utilize such compounds to understand how compositional variations influence the fundamental behavior of perovskite-structured materials.
Key Properties
Cross-validated computational properties for Ba2O20Pr4Ti6, 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 Ba2O20Pr4Ti6, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.95 | 0.0034 | -8.934 | 5.53 |
| — | — | — | — | — | 5.54 |
| — | — | — | — | — | 5.54 |
| — | — | — | — | — | 5.54 |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where Ba2O20Pr4Ti6 is used.
Frequently Asked Questions
Common questions about Ba2O20Pr4Ti6, answered from cross-validated data.
What is Ba2O20Pr4Ti6?
Ba2O20Pr4Ti6 is a semiconducting perovskite titanate that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Ba2O20Pr4Ti6 used for?
What is the band gap of Ba2O20Pr4Ti6?
Is Ba2O20Pr4Ti6 a metal, semiconductor, or insulator?
Is Ba2O20Pr4Ti6 thermodynamically stable?
What is the crystal structure of Ba2O20Pr4Ti6?
What is the density of Ba2O20Pr4Ti6?
How many polymorphs of Ba2O20Pr4Ti6 are known?
What elements does Ba2O20Pr4Ti6 contain?
Where does the data for Ba2O20Pr4Ti6 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse class of perovskite titanates, Ba2O20Pr4Ti6 occupies a distinct space compared to more common, highly studied members like BaTiO3 or SrTiO3. While those simpler structures are foundational in capacitor and sensor technologies, this compound represents a more intricate arrangement of elements that offers unique structural possibilities for specialized electronic applications.
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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