LiSiBiO4
LiSiBiO4 is a stable, wide-band-gap insulating oxide composed of lithium, silicon, bismuth, and oxygen.
About LiSiBiO4
LiSiBiO4 is a complex quaternary oxide characterized by its insulating electronic nature and wide-band-gap behavior. Its composition, involving lithium, silicon, bismuth, and oxygen, suggests a rigid structural framework that is highly relevant for fundamental materials research.
As a near-hull compound, it is considered a prime candidate for experimental synthesis. The material is supported by a significant body of structural data, highlighting its importance as a stable phase within the broader landscape of multi-component oxides.
Key Properties
Cross-validated computational properties for LiSiBiO4, 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 LiSiBiO4. 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 LiSiBiO4, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 3.53 | 0.0146 | -2.288 | — |
| Pnma (No. 62) | orthorhombic | 3.39 | 0.0206 | -6.956 | 5.64 |
| Pna21 (No. 33) | orthorhombic | 3.65 | 0.0207 | -2.282 | — |
| Pna21 (No. 33) | orthorhombic | 3.03 | 0.0271 | -6.950 | 5.56 |
| P21/c (No. 14) | monoclinic | 3.34 | 0.0275 | -6.949 | 5.53 |
| Pna21 (No. 33) | orthorhombic | 3.64 | 0.0277 | -6.949 | 5.73 |
| Pnma (No. 62) | orthorhombic | 3.47 | 0.0279 | -2.275 | — |
| Pnma (No. 62) | orthorhombic | 3.03 | 0.0412 | -6.936 | 5.51 |
| Pna21 (No. 33) | orthorhombic | 3.42 | 0.0471 | -6.930 | 5.88 |
| Pnma (No. 62) | orthorhombic | 3.19 | 0.0483 | -2.254 | — |
| Pbcn (No. 60) | orthorhombic | 2.95 | 0.0501 | -6.927 | 6.25 |
| P63 (No. 173) | hexagonal | 2.95 | 0.0596 | -6.917 | 5.62 |
Applications
Where LiSiBiO4 is used.
Frequently Asked Questions
Common questions about LiSiBiO4, answered from cross-validated data.
What is LiSiBiO4?
LiSiBiO4 is a stable, wide-band-gap insulating oxide composed of lithium, silicon, bismuth, and oxygen.
What is LiSiBiO4 used for?
What is the band gap of LiSiBiO4?
Is LiSiBiO4 a metal, semiconductor, or insulator?
Is LiSiBiO4 thermodynamically stable?
What is the crystal structure of LiSiBiO4?
What is the density of LiSiBiO4?
How many polymorphs of LiSiBiO4 are known?
What elements does LiSiBiO4 contain?
Where does the data for LiSiBiO4 come from?
How It Compares
As a unique quaternary oxide, LiSiBiO4 occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a distinct example of how combining lithium, silicon, and bismuth can yield a thermodynamically stable insulator, providing a valuable reference point for future studies into complex oxide stability.
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)
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