Li3BiO3
Li3BiO3 is a stable, insulating ternary lithium oxide used in materials science research.
About Li3BiO3
Li3BiO3 is a thermodynamically stable lithium oxide that exists as a wide-gap insulator. Its structural integrity on the convex hull makes it a subject of significant interest within the broader family of lithium-based ceramics.
Researchers utilize this compound to investigate ionic transport and structural variations in complex oxides. Its status as a well-documented material across multiple databases highlights its importance in fundamental solid-state chemistry.
Key Properties
Cross-validated computational properties for Li3BiO3, 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 Li3BiO3. 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 Li3BiO3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.44 | 0.0000 | -5.454 | 5.41 |
| — | — | 2.32 | 0.0000 | -1.853 | — |
| — | — | 2.97 | 0.0540 | -1.799 | — |
| I-43m (No. 217) | cubic | 2.71 | 0.0600 | -5.394 | 5.15 |
| I-43m (No. 217) | cubic | 2.75 | 0.0729 | -1.763 | — |
| P213 (No. 198) | cubic | 2.99 | 0.0926 | -5.362 | 5.02 |
| I41 (No. 80) | tetragonal | 2.84 | 0.0935 | -5.361 | 5.01 |
| P213 (No. 198) | cubic | 2.99 | 0.0995 | -1.737 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.27 |
| P213 (No. 198) | cubic | — | — | — | 5.02 |
| I-43m (No. 217) | cubic | — | — | — | 5.40 |
| P213 (No. 198) | cubic | — | — | — | 5.16 |
Applications
Where Li3BiO3 is used.
Frequently Asked Questions
Common questions about Li3BiO3, answered from cross-validated data.
What is Li3BiO3?
Li3BiO3 is a stable, insulating ternary lithium oxide used in materials science research.
What is Li3BiO3 used for?
What is the band gap of Li3BiO3?
Is Li3BiO3 a metal, semiconductor, or insulator?
Is Li3BiO3 thermodynamically stable?
What is the crystal structure of Li3BiO3?
What is the density of Li3BiO3?
How many polymorphs of Li3BiO3 are known?
What elements does Li3BiO3 contain?
Where does the data for Li3BiO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the electrochemically active cathode materials in its class, such as LiCoO2 or LiNiO2, Li3BiO3 functions primarily as a stable insulating oxide. While siblings like Li2O serve as fundamental binary references, Li3BiO3 represents a more complex ternary arrangement that offers distinct structural stability compared to the transition-metal-heavy members of the group.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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