LiMgBi
LiMgBi is a stable, semiconducting ternary compound containing lithium, magnesium, and bismuth.
About LiMgBi
LiMgBi is a ternary compound composed of lithium, magnesium, and bismuth. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that is of significant interest for structural and electronic studies.
This material exhibits semiconducting electronic character, making it a subject of investigation for potential applications in solid-state electronics and thermoelectric devices. Its existence across multiple reported structures highlights its versatility and the importance of understanding its phase behavior in materials science.
Key Properties
Cross-validated computational properties for LiMgBi, 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 LiMgBi. 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 LiMgBi, 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. |
|---|---|---|---|---|---|
| — | — | 0.79 | 0.0000 | -0.431 | — |
| F-43m (No. 216) | cubic | 0.53 | 0.0000 | -0.480 | — |
| F-43m (No. 216) | cubic | 0.36 | 0.0000 | -2.873 | 5.12 |
| — | — | 0.56 | 0.0415 | -0.390 | — |
| — | — | 0.56 | 0.0425 | -0.389 | — |
| P63mc (No. 186) | hexagonal | 0.26 | 0.0520 | -0.428 | — |
| — | — | 0.00 | 0.0522 | -0.379 | — |
| — | — | 0.00 | 0.0578 | -0.374 | — |
| — | — | 0.38 | 0.0602 | -0.371 | — |
| — | — | 0.00 | 0.0959 | -0.336 | — |
| — | — | 0.00 | 0.1022 | -0.329 | — |
| — | — | 0.00 | 0.1022 | -0.329 | — |
Applications
Where LiMgBi is used.
Frequently Asked Questions
Common questions about LiMgBi, answered from cross-validated data.
What is LiMgBi?
LiMgBi is a stable, semiconducting ternary compound containing lithium, magnesium, and bismuth.
What is LiMgBi used for?
What is the band gap of LiMgBi?
Is LiMgBi a metal, semiconductor, or insulator?
Is LiMgBi thermodynamically stable?
What is the crystal structure of LiMgBi?
How many polymorphs of LiMgBi are known?
What elements does LiMgBi contain?
Where does the data for LiMgBi come from?
How It Compares
As a unique ternary phase, LiMgBi serves as a fundamental example of how alkali, alkaline earth, and pnictogen elements can combine to form stable, semiconducting architectures within the broader landscape of complex inorganic materials.
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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