Bi7O18Ta3
Bi7O18Ta3 is a semiconducting perovskite oxide characterized by its near-hull thermodynamic stability and complex elemental composition.
About Bi7O18Ta3
Bi7O18Ta3 is a complex perovskite oxide that bridges the gap between traditional ferroelectric materials and semiconducting oxides. Its structural composition, featuring bismuth and tantalum, suggests a unique electronic environment that is of significant interest for researchers exploring functional oxide thin films and dielectric applications.
As a near-hull stable compound, it is considered a promising candidate for experimental synthesis. Its ability to maintain structural integrity while exhibiting semiconducting behavior makes it a compelling subject for studies into the next generation of oxide-based electronic components.
Key Properties
Cross-validated computational properties for Bi7O18Ta3, 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 Bi7O18Ta3. 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 Bi7O18Ta3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.64 | 0.0023 | -7.761 | 9.08 |
| C2/m (No. 12) | monoclinic | 2.45 | 0.0037 | -7.759 | 9.08 |
| P1 (No. 1) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 4.70 |
Applications
Where Bi7O18Ta3 is used.
Frequently Asked Questions
Common questions about Bi7O18Ta3, answered from cross-validated data.
What is Bi7O18Ta3?
Bi7O18Ta3 is a semiconducting perovskite oxide characterized by its near-hull thermodynamic stability and complex elemental composition.
What is Bi7O18Ta3 used for?
What is the band gap of Bi7O18Ta3?
Is Bi7O18Ta3 a metal, semiconductor, or insulator?
Is Bi7O18Ta3 thermodynamically stable?
What is the crystal structure of Bi7O18Ta3?
What is the density of Bi7O18Ta3?
How many polymorphs of Bi7O18Ta3 are known?
What elements does Bi7O18Ta3 contain?
Where does the data for Bi7O18Ta3 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse family of perovskite oxides, Bi7O18Ta3 occupies a specialized niche compared to well-characterized members like BaTiO3 or BiFeO3. While BaTiO3 is widely utilized for its robust ferroelectric properties, Bi7O18Ta3 offers a more complex structural framework that challenges standard perovskite paradigms, positioning it as a sophisticated alternative for specialized semiconducting applications where traditional simple perovskites may not suffice.
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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