LiMgSb
LiMgSb is a thermodynamically stable semiconducting ternary compound used primarily in fundamental materials science research.
About LiMgSb
LiMgSb is a distinct ternary compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within its chemical system.
Its importance lies in its well-defined structural characteristics, supported by multiple reported entries across various material databases. This stability makes it a compelling subject for researchers investigating the interplay between alkali, alkaline-earth, and pnictogen elements in solid-state devices.
Key Properties
Cross-validated computational properties for LiMgSb, aggregated across 5 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 LiMgSb. 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 LiMgSb, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.51 | 0.0000 | -3.172 | 3.50 |
| — | — | 1.39 | 0.0000 | -0.572 | — |
| F-43m (No. 216) | cubic | 1.39 | 0.0000 | -0.634 | — |
| — | — | 0.93 | 0.0552 | -0.517 | — |
| — | — | 0.93 | 0.0555 | -0.517 | — |
| — | — | 0.93 | 0.0559 | -0.516 | — |
| — | — | 0.00 | 0.0649 | -0.507 | — |
| — | — | 1.15 | 0.0695 | -0.503 | — |
| — | — | 0.00 | 0.0718 | -0.500 | — |
| — | — | 0.00 | 0.0928 | -0.479 | — |
| — | — | 0.00 | 0.1265 | -0.446 | — |
| — | — | 0.00 | 0.1316 | -0.440 | — |
Applications
Where LiMgSb is used.
Frequently Asked Questions
Common questions about LiMgSb, answered from cross-validated data.
What is LiMgSb?
LiMgSb is a thermodynamically stable semiconducting ternary compound used primarily in fundamental materials science research.
What is LiMgSb used for?
What is the band gap of LiMgSb?
Is LiMgSb a metal, semiconductor, or insulator?
Is LiMgSb thermodynamically stable?
What is the crystal structure of LiMgSb?
What is the density of LiMgSb?
How many polymorphs of LiMgSb are known?
What elements does LiMgSb contain?
Where does the data for LiMgSb come from?
How It Compares
As a unique ternary phase, LiMgSb serves as a foundational example of stable stoichiometry within its specific elemental combination, providing a baseline for understanding how these components integrate into a functional semiconducting lattice.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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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