Li
Lithium · Li
Lithium is a lightweight, highly reactive metallic element that is a foundational component of modern rechargeable battery technology.
About Lithium
Lithium is a fundamental metallic element characterized by its exceptional lightness and high electrochemical reactivity. As a thermodynamically stable substance, it serves as the cornerstone for modern portable power and high-energy-density systems. Its unique electronic properties allow it to act as a highly efficient charge carrier in various electrochemical environments.
Beyond its role in energy storage, lithium is a vital component in industrial metallurgy and glass manufacturing. Its widespread study across numerous structural databases highlights its versatility and the critical importance of its atomic arrangement in optimizing performance for technological applications.
Key Properties
Cross-validated computational properties for Lithium, aggregated across 7 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 Li. 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 Li, 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. |
|---|---|---|---|---|---|
| Im-3m (No. 229) | cubic | 0.05 | 0.0000 | 1.553 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | 0.000 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -0.000 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -0.001 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.001 | — |
| I-43d (No. 220) | cubic | 0.00 | 0.0000 | 0.001 | — |
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | 0.002 | — |
| — | — | 0.00 | 0.0000 | 0.000 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | 0.012 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -0.000 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -2.387 | 0.56 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | 0.000 | — |
Applications
Where Lithium is used.
Frequently Asked Questions
Common questions about Lithium, answered from cross-validated data.
What is Li?
Lithium is a lightweight, highly reactive metallic element that is a foundational component of modern rechargeable battery technology.
What is Li used for?
What is the band gap of Li?
Is Li a metal, semiconductor, or insulator?
Is Li thermodynamically stable?
What is the crystal structure of Li?
How many polymorphs of Li are known?
What elements does Li contain?
Where does the data for Li come from?
How It Compares
As the lightest metallic element, lithium occupies a unique position in materials science, serving as the primary benchmark for alkali metal reactivity and electrochemical potential in energy-related research.
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)
- 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)
- 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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