NbBi3O7
NbBi3O7 is a semiconducting perovskite oxide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About NbBi3O7
NbBi3O7 is a semiconducting member of the perovskite oxide family, characterized by its complex structural arrangement of niobium, bismuth, and oxygen. Its thermodynamic profile places it near the stability hull, suggesting it is a viable candidate for experimental synthesis and characterization.
This compound is of significant interest to materials scientists investigating the electronic properties of bismuth-based oxides. Given its semiconducting nature, it serves as a platform for exploring functional materials that could be integrated into future electronic or optoelectronic devices.
Key Properties
Cross-validated computational properties for NbBi3O7, 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 NbBi3O7. 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 NbBi3O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.43 | 0.0000 | -1.953 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0243 | -7.225 | 8.34 |
| P1 (No. 1) | triclinic | 1.83 | 0.1192 | -1.713 | — |
| P1 (No. 1) | triclinic | 1.83 | 0.1192 | -1.713 | — |
| P1 (No. 1) | triclinic | 1.65 | 0.1251 | -7.124 | 8.31 |
| Cm (No. 8) | monoclinic | — | — | — | 8.75 |
| Cm (No. 8) | monoclinic | — | — | — | 8.52 |
| Cm (No. 8) | monoclinic | — | — | — | 8.34 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NbBi3O7.
Applications
Where NbBi3O7 is used.
Frequently Asked Questions
Common questions about NbBi3O7, answered from cross-validated data.
What is NbBi3O7?
NbBi3O7 is a semiconducting perovskite oxide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is NbBi3O7 used for?
What is the band gap of NbBi3O7?
Is NbBi3O7 a metal, semiconductor, or insulator?
Is NbBi3O7 thermodynamically stable?
What is the crystal structure of NbBi3O7?
What is the density of NbBi3O7?
How many polymorphs of NbBi3O7 are known?
How is NbBi3O7 synthesized?
What elements does NbBi3O7 contain?
Where does the data for NbBi3O7 come from?
How It Compares
Within the perovskite oxides class.
Unlike the well-established ferroelectric BiFeO3 or the widely utilized dielectric BaTiO3, NbBi3O7 represents a more specialized niche within the perovskite oxide class. While compounds like LaNiO3 and LaMnO3 are frequently studied for their magnetic and metallic properties, NbBi3O7 is distinguished by its specific semiconducting behavior and potential for structural diversity, as evidenced by the multiple reported structural configurations.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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