TaBi3O7
TaBi3O7 is a semiconducting perovskite oxide characterized by its complex structural arrangement and metastable nature.
About TaBi3O7
TaBi3O7 is a complex perovskite oxide featuring a semiconducting electronic character. Its composition of tantalum, bismuth, and oxygen places it within a versatile family of materials known for their diverse structural arrangements and potential for tunable physical properties.
While it remains a subject of ongoing structural investigation, this compound is categorized as being above the thermodynamic hull. Its role in materials science is primarily defined by its structural complexity, as researchers examine its potential utility in specialized electronic or optoelectronic applications.
Key Properties
Cross-validated computational properties for TaBi3O7, aggregated across 2 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 TaBi3O7. 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 TaBi3O7, 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 | 2.02 | 0.1400 | -1.799 | — |
| P1 (No. 1) | triclinic | 2.26 | 0.1606 | -7.361 | 9.22 |
| Cm (No. 8) | monoclinic | 1.96 | 0.1607 | -7.360 | 9.24 |
| Cm (No. 8) | monoclinic | — | — | — | 9.47 |
| Cm (No. 8) | monoclinic | — | — | — | 9.81 |
| Cm (No. 8) | monoclinic | — | — | — | 9.24 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TaBi3O7.
Applications
Where TaBi3O7 is used.
Frequently Asked Questions
Common questions about TaBi3O7, answered from cross-validated data.
What is TaBi3O7?
TaBi3O7 is a semiconducting perovskite oxide characterized by its complex structural arrangement and metastable nature.
What is TaBi3O7 used for?
What is the band gap of TaBi3O7?
Is TaBi3O7 a metal, semiconductor, or insulator?
Is TaBi3O7 thermodynamically stable?
What is the crystal structure of TaBi3O7?
How many polymorphs of TaBi3O7 are known?
How is TaBi3O7 synthesized?
What elements does TaBi3O7 contain?
Where does the data for TaBi3O7 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3 or the magnetic perovskites like LaMnO3 and BiFeO3, TaBi3O7 exists in a less thermodynamically favorable state. While materials like LaAlO3 are prized for their structural robustness and use as substrates, TaBi3O7 represents a more exotic member of the class that challenges traditional synthesis stability paradigms.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- 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.
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