Li3CN2
Li3CN2 is a semiconducting, metastable ternary compound composed of lithium, carbon, and nitrogen.
About Li3CN2
Li3CN2 is a lithium-containing ternary compound that exhibits semiconducting electronic behavior. As a material that sits above the thermodynamic hull, it is considered a metastable phase, which makes it a subject of interest for researchers investigating non-equilibrium synthesis pathways and structural transformations. Its unique composition of lithium, carbon, and nitrogen positions it as a complex system within the landscape of inorganic chemistry. Because it is not a ground-state phase, its existence provides valuable insights into the energetic landscape of lithium-rich ternary compounds. The study of such materials is essential for understanding the limits of structural stability in battery-relevant chemistries and solid-state materials design.
Key Properties
Cross-validated computational properties for Li3CN2, 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.
Reported Structures
Lowest-energy structures reported for Li3CN2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.50 | 0.1569 | -6.408 | 1.85 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.85 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.90 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.88 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Li3CN2 is used.
Frequently Asked Questions
Common questions about Li3CN2, answered from cross-validated data.
What is Li3CN2?
Li3CN2 is a semiconducting, metastable ternary compound composed of lithium, carbon, and nitrogen.
What is Li3CN2 used for?
What is the band gap of Li3CN2?
Is Li3CN2 a metal, semiconductor, or insulator?
Is Li3CN2 thermodynamically stable?
What is the crystal structure of Li3CN2?
What is the density of Li3CN2?
How many polymorphs of Li3CN2 are known?
What elements does Li3CN2 contain?
Where does the data for Li3CN2 come from?
How It Compares
As an unclassified ternary compound, Li3CN2 represents a specialized case in materials science. Unlike more common, thermodynamically stable lithium-based compounds, this material exists in a metastable state, highlighting the diversity of structural configurations possible in the lithium-carbon-nitrogen system.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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