Li3Bi
Li3Bi is a thermodynamically stable semiconducting intermetallic compound formed from lithium and bismuth.
About Li3Bi
Li3Bi is a distinct intermetallic compound composed of lithium and bismuth. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, making it a subject of interest for fundamental materials science studies.
The material exhibits semiconducting electronic character, which distinguishes it from purely metallic or insulating phases. Its structural diversity is highlighted by multiple reported configurations across various databases, underscoring its significance in understanding lithium-bismuth phase behavior.
Key Properties
Cross-validated computational properties for Li3Bi, 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 Li3Bi. 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 Li3Bi, 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. |
|---|---|---|---|---|---|
| — | — | 0.59 | 0.0000 | -0.548 | — |
| Fm-3m (No. 225) | cubic | 0.57 | 0.0000 | -0.579 | — |
| Fm-3m (No. 225) | cubic | 0.34 | 0.0000 | -17.043 | 5.10 |
| P63/mmc (No. 194) | hexagonal | 0.40 | 0.0108 | -17.033 | 4.47 |
| — | — | 0.60 | 0.0152 | -0.533 | — |
| — | — | 0.00 | 0.0941 | -0.454 | — |
| — | — | 0.00 | 0.1588 | -0.389 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.51 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.47 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.54 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.08 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.05 |
Frequently Asked Questions
Common questions about Li3Bi, answered from cross-validated data.
What is Li3Bi?
Li3Bi is a thermodynamically stable semiconducting intermetallic compound formed from lithium and bismuth.
What is the band gap of Li3Bi?
Is Li3Bi a metal, semiconductor, or insulator?
Is Li3Bi thermodynamically stable?
What is the crystal structure of Li3Bi?
How many polymorphs of Li3Bi are known?
What elements does Li3Bi contain?
Where does the data for Li3Bi come from?
How It Compares
As a stable semiconducting phase, Li3Bi serves as a primary reference point for investigating the electronic and structural trends within lithium-bismuth binary systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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