Li2CN2
Li2CN2 is a thermodynamically stable, insulating ternary compound composed of lithium, carbon, and nitrogen.
About Li2CN2
Li2CN2 is a distinct inorganic compound characterized by its wide-band-gap insulating electronic profile. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a subject of interest for researchers investigating robust, chemically stable solid-state structures.
Given its status as a stable phase, this compound serves as a valuable reference point in the study of lithium-based carbon-nitrogen systems. Its structural diversity, evidenced by multiple reported configurations across various databases, highlights its complexity and the potential for tuning its properties for specialized applications.
Key Properties
Cross-validated computational properties for Li2CN2, 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 Li2CN2. 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 Li2CN2, 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. |
|---|---|---|---|---|---|
| — | — | 4.11 | 0.0000 | -0.768 | — |
| I4/mmm (No. 139) | tetragonal | 3.74 | 0.0000 | -7.398 | 1.56 |
| I4/mmm (No. 139) | tetragonal | 3.58 | 0.0000 | -0.812 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 1.52 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 1.53 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 1.48 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 1.49 |
Frequently Asked Questions
Common questions about Li2CN2, answered from cross-validated data.
What is Li2CN2?
Li2CN2 is a thermodynamically stable, insulating ternary compound composed of lithium, carbon, and nitrogen.
What is the band gap of Li2CN2?
Is Li2CN2 a metal, semiconductor, or insulator?
Is Li2CN2 thermodynamically stable?
What is the crystal structure of Li2CN2?
What is the density of Li2CN2?
How many polymorphs of Li2CN2 are known?
What elements does Li2CN2 contain?
Where does the data for Li2CN2 come from?
How It Compares
As a thermodynamically stable insulator, Li2CN2 occupies a unique position within its chemical class, serving as a foundational example of stable lithium-carbon-nitrogen bonding that provides a benchmark for understanding the structural behavior of similar complex ternary systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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