TaBiO4
TaBiO4 is a thermodynamically stable semiconducting perovskite oxide used in materials science research.
About TaBiO4
TaBiO4 is a stable member of the perovskite oxide family, characterized by its semiconducting electronic nature. Its position on the convex hull suggests a robust structural integrity that makes it a compelling subject for materials research and development in oxide electronics. The compound benefits from a rich set of reported structural data, providing a solid foundation for understanding its behavior in various solid-state environments. Its unique combination of bismuth and tantalum within an oxide framework positions it as a specialized candidate for functional material design.
Key Properties
Cross-validated computational properties for TaBiO4, 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 TaBiO4. 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 TaBiO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.98 | 0.0000 | -2.519 | — |
| Pnna (No. 52) | orthorhombic | 2.98 | 0.0000 | -2.418 | — |
| Pnna (No. 52) | orthorhombic | 2.98 | 0.0000 | -8.630 | 9.07 |
| P-1 (No. 2) | triclinic | 2.90 | 0.0032 | -8.627 | 9.28 |
| — | — | 3.11 | 0.0038 | -2.516 | — |
| — | — | 3.32 | 0.0327 | -2.487 | — |
| — | — | 0.00 | 0.0559 | -2.464 | — |
| Cm (No. 8) | monoclinic | 2.70 | 0.0858 | -2.332 | — |
| — | — | 3.12 | 0.1294 | -2.390 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 9.05 |
| P-1 (No. 2) | triclinic | — | — | — | 9.61 |
| Pnna (No. 52) | orthorhombic | — | — | — | 8.75 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TaBiO4.
Applications
Where TaBiO4 is used.
Frequently Asked Questions
Common questions about TaBiO4, answered from cross-validated data.
What is TaBiO4?
TaBiO4 is a thermodynamically stable semiconducting perovskite oxide used in materials science research.
What is TaBiO4 used for?
What is the band gap of TaBiO4?
Is TaBiO4 a metal, semiconductor, or insulator?
Is TaBiO4 thermodynamically stable?
What is the crystal structure of TaBiO4?
What is the density of TaBiO4?
How many polymorphs of TaBiO4 are known?
How is TaBiO4 synthesized?
What elements does TaBiO4 contain?
Where does the data for TaBiO4 come from?
How It Compares
Within the perovskite oxides class.
While classic perovskites like BaTiO3 are widely utilized for their ferroelectric and dielectric properties, TaBiO4 distinguishes itself as a stable semiconducting alternative. Unlike the transition-metal-heavy systems such as LaNiO3 or LaMnO3, which are often investigated for their magnetic and metallic transitions, TaBiO4 offers a different electronic landscape that complements the insulating nature of materials like LaAlO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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