Si3Bi2O9
Si3Bi2O9 is a wide-band-gap insulating oxide that is theoretically stable and potentially synthesizable for use in advanced materials applications.
About Si3Bi2O9
Si3Bi2O9 is a complex oxide composed of bismuth, silicon, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of stable dielectric materials that resist electrical conduction under standard conditions.
The compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable target for experimental synthesis. Its existence across multiple structural databases highlights its potential significance in solid-state chemistry and materials science exploration.
Key Properties
Cross-validated computational properties for Si3Bi2O9, 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 Si3Bi2O9. 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 Si3Bi2O9, 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. |
|---|---|---|---|---|---|
| P63/m (No. 176) | hexagonal | 3.49 | 0.0080 | -2.388 | — |
| — | — | 3.68 | 0.0133 | -2.531 | — |
| P63/m (No. 176) | hexagonal | 3.52 | 0.0135 | -7.610 | 5.62 |
| P63/m (No. 176) | hexagonal | — | — | — | 5.48 |
| P63/m (No. 176) | hexagonal | — | — | — | 5.71 |
| P63/m (No. 176) | hexagonal | — | — | — | 5.34 |
Applications
Where Si3Bi2O9 is used.
Frequently Asked Questions
Common questions about Si3Bi2O9, answered from cross-validated data.
What is Si3Bi2O9?
Si3Bi2O9 is a wide-band-gap insulating oxide that is theoretically stable and potentially synthesizable for use in advanced materials applications.
What is Si3Bi2O9 used for?
What is the band gap of Si3Bi2O9?
Is Si3Bi2O9 a metal, semiconductor, or insulator?
Is Si3Bi2O9 thermodynamically stable?
What is the crystal structure of Si3Bi2O9?
How many polymorphs of Si3Bi2O9 are known?
What elements does Si3Bi2O9 contain?
Where does the data for Si3Bi2O9 come from?
How It Compares
As a unique bismuth-silicate oxide, Si3Bi2O9 represents a specialized structural motif within the broader landscape of complex ternary oxides. Its insulating nature and structural stability distinguish it as a distinct phase worthy of further investigation compared to more common binary or simple ternary oxides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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