BaNb6O17
BaNb6O17 is a metastable semiconducting perovskite oxide valued for its complex structural properties in materials science research.
About BaNb6O17
BaNb6O17 is a complex perovskite oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a specialized configuration within the broader family of niobium-based oxides, offering distinct structural pathways for materials scientists investigating non-equilibrium oxide systems.
Its significance lies in its structural complexity, which differentiates it from simpler perovskite architectures. Researchers study this compound to understand how specific atomic arrangements influence electronic behavior, providing insights into the synthesis and stability of metastable materials for potential electronic and catalytic applications.
Key Properties
Cross-validated computational properties for BaNb6O17, 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 BaNb6O17, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 1.20 | 0.0882 | -8.998 | 4.40 |
| Immm (No. 71) | — | — | — | — | — |
| — | — | — | — | — | 4.35 |
Applications
Where BaNb6O17 is used.
Frequently Asked Questions
Common questions about BaNb6O17, answered from cross-validated data.
What is BaNb6O17?
BaNb6O17 is a metastable semiconducting perovskite oxide valued for its complex structural properties in materials science research.
What is BaNb6O17 used for?
What is the band gap of BaNb6O17?
Is BaNb6O17 a metal, semiconductor, or insulator?
Is BaNb6O17 thermodynamically stable?
What is the crystal structure of BaNb6O17?
What is the density of BaNb6O17?
How many polymorphs of BaNb6O17 are known?
What elements does BaNb6O17 contain?
Where does the data for BaNb6O17 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3, which serves as a cornerstone for ferroelectric and dielectric technologies, BaNb6O17 exists in a metastable state that demands precise control during synthesis. While siblings like LaMnO3 and LaFeO3 are frequently studied for their magnetic and multiferroic properties, BaNb6O17 is distinguished by its more intricate structural framework and semiconducting characteristics, positioning it as a unique subject for fundamental studies in oxide phase stability.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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