Li
Lithium · Li
Lithium is a soft, silvery-white alkali metal that is highly reactive and lightweight. It is widely utilized in modern technology, particularly as a key component in energy storage systems and various industrial chemical processes.
Li
Overview
Key Properties
Cross-validated computational properties for Lithium, aggregated across 6 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
73
6 databases, 10 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -2.387 | 0.56 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0017 | -2.385 | 0.57 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0059 | -2.381 | 0.57 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0060 | -2.381 | 0.57 |
| I-43d (No. 220) | cubic | 0.00 | 0.0088 | -2.378 | 0.57 |
| Im-3m (No. 229) | cubic | 0.00 | 0.0097 | -2.377 | 0.57 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0157 | -2.371 | 0.56 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0554 | -2.331 | 0.57 |
| P4132 (No. 213) | cubic | 0.00 | 0.2618 | -2.125 | 0.52 |
| No. 0 | unknown | — | — | — | 0.36 |
| No. 0 | unknown | — | — | — | 0.27 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 0.57 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Lithium is used.
Rechargeable batteriesGlass and ceramics manufacturingLubricating greasesPharmaceutical applicationsMetallurgical alloying
Reference
Frequently Asked Questions
Common questions about Lithium, answered from cross-validated data.
What is Li?
Lithium is a soft, silvery-white alkali metal that is highly reactive and lightweight. It is widely utilized in modern technology, particularly as a key component in energy storage systems and various industrial chemical processes.
More questions
What is Li used for?
Lithium (Li) is used in rechargeable batteries, glass and ceramics manufacturing, lubricating greases, pharmaceutical applications, and metallurgical alloying.
What is the band gap of Li?
Lithium (Li) is computed to be metallic (no band gap) in the reported DFT structures.
Is Li a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Li thermodynamically stable?
Yes — Lithium (Li) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li?
The lowest-energy reported polymorph of Lithium (Li) is trigonal symmetry, space group R-3m (No. 166).
What is the density of Li?
The computed density of the ground-state structure of Lithium (Li) is 0.56 g/cm³.
How many polymorphs of Li are known?
73 structures of Li are reported across 6 databases, spanning 10 distinct space groups.
How is Li synthesized?
Literature-reported routes for Li include sol-gel (2 procedures documented).
What elements does Li contain?
Lithium (Li) contains Li (1 element).
Where does the data for Li come from?
Li data is cross-referenced from materials_project, cod, mpaloe, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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