Li3Sb
Li3Sb is a stable, semiconducting binary compound formed from lithium and antimony that is frequently studied for its structural properties.
About Li3Sb
Li3Sb is a binary inorganic compound composed of lithium and antimony. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of its constituent elements that is well-documented across multiple materials databases. Its semiconducting electronic character makes it a subject of interest for researchers investigating the fundamental behavior of lithium-based pnictides. The compound is characterized by significant structural diversity, with numerous reported configurations that highlight its complex potential in solid-state chemistry. It serves as a foundational material for understanding lithium-antimony interactions, providing a stable platform for exploring electronic properties in binary systems.
Key Properties
Cross-validated computational properties for Li3Sb, 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 Li3Sb. 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 Li3Sb, 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. |
|---|---|---|---|---|---|
| — | — | 0.99 | 0.0000 | -0.642 | — |
| P63/mmc (No. 194) | hexagonal | 0.61 | 0.0000 | -0.690 | — |
| P63/mmc (No. 194) | hexagonal | 0.48 | 0.0000 | -8.969 | 3.02 |
| — | — | 0.57 | 0.0035 | -0.639 | — |
| Fm-3m (No. 225) | cubic | 0.92 | 0.0077 | -0.682 | — |
| Fm-3m (No. 225) | cubic | 0.71 | 0.0080 | -8.961 | 3.38 |
| — | — | 0.80 | 0.0119 | -0.631 | — |
| — | — | 0.00 | 0.1097 | -0.533 | — |
| — | — | 0.00 | 0.1871 | -0.455 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.4379 | -0.252 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.02 |
| C222 (No. 21) | orthorhombic | — | — | — | 2.78 |
Applications
Where Li3Sb is used.
Frequently Asked Questions
Common questions about Li3Sb, answered from cross-validated data.
What is Li3Sb?
Li3Sb is a stable, semiconducting binary compound formed from lithium and antimony that is frequently studied for its structural properties.
What is Li3Sb used for?
What is the band gap of Li3Sb?
Is Li3Sb a metal, semiconductor, or insulator?
Is Li3Sb thermodynamically stable?
What is the crystal structure of Li3Sb?
How many polymorphs of Li3Sb are known?
What elements does Li3Sb contain?
Where does the data for Li3Sb come from?
How It Compares
As a thermodynamically stable semiconducting phase, Li3Sb serves as a primary reference point for binary lithium-antimony materials, defining the baseline for stability and electronic behavior within its specific chemical system.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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