LiC
LiC is a thermodynamically stable, wide-band-gap insulating compound formed from lithium and carbon.
About LiC
LiC is a distinct binary compound composed of lithium and carbon. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, drawing significant interest for its structural integrity and fundamental material properties.
Characterized as a wide-band-gap insulator, this material exhibits electronic properties that differentiate it from metallic lithium-carbon intercalates. With numerous reported structures across major databases, it remains a subject of ongoing investigation for researchers mapping the complex landscape of lithium-carbon interactions.
Key Properties
Cross-validated computational properties for LiC, 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 LiC. 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 LiC, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 3.48 | 0.0000 | -0.135 | — |
| Immm (No. 71) | orthorhombic | 3.27 | 0.0000 | -6.267 | 1.37 |
| — | — | 3.43 | 0.0118 | 0.006 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1245 | -0.010 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.2683 | 1.133 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.2686 | 1.134 | — |
| — | — | 0.00 | 1.2795 | 1.274 | — |
| — | — | 0.00 | 1.4821 | 1.476 | — |
| — | — | 0.00 | 1.6060 | 1.600 | — |
| — | — | 0.00 | 1.6261 | 1.620 | — |
| — | — | 0.00 | 1.9825 | 1.977 | — |
| — | — | 0.00 | 2.5070 | 2.501 | — |
Frequently Asked Questions
Common questions about LiC, answered from cross-validated data.
What is LiC?
LiC is a thermodynamically stable, wide-band-gap insulating compound formed from lithium and carbon.
What is the band gap of LiC?
Is LiC a metal, semiconductor, or insulator?
Is LiC thermodynamically stable?
What is the crystal structure of LiC?
How many polymorphs of LiC are known?
What elements does LiC contain?
Where does the data for LiC come from?
How It Compares
As a unique binary phase, LiC occupies a specialized position in the study of lithium-carbon compounds, serving as a stable reference point for understanding the diverse structural possibilities that emerge when these elements combine.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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