LiCN
lithium cyanide · lithium monocyanide
Lithium cyanide is a metastable, insulating chemical compound composed of lithium, carbon, and nitrogen.
About lithium cyanide
Lithium cyanide is a crystalline compound consisting of lithium, carbon, and nitrogen. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from metallic or semiconducting materials. Its structural configuration has been the subject of significant investigation across multiple databases. Due to its position above the thermodynamic hull, this compound is considered inherently unstable under standard conditions. This metastability makes it a complex subject for experimental handling and theoretical modeling, often requiring specific environments to maintain its structural integrity.
Key Properties
Cross-validated computational properties for lithium cyanide, 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 LiCN. 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 LiCN, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.19 | 0.3037 | -0.374 | — |
| Pnma (No. 62) | orthorhombic | 5.53 | 0.3077 | -7.516 | 1.01 |
| Pmmn (No. 59) | orthorhombic | 4.07 | 0.3082 | -0.369 | — |
| — | — | 5.48 | 0.3104 | -0.330 | — |
| — | — | 3.96 | 0.3831 | -0.257 | — |
| — | — | 5.59 | 0.4325 | -0.208 | — |
| — | — | 0.00 | 1.5990 | 0.959 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.30 |
| P1 (No. 1) | triclinic | — | — | — | 1.96 |
| P-1 (No. 2) | triclinic | — | — | — | 1.90 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 2.64 |
| P-1 (No. 2) | triclinic | — | — | — | 2.24 |
Applications
Where lithium cyanide is used.
Frequently Asked Questions
Common questions about lithium cyanide, answered from cross-validated data.
What is LiCN?
Lithium cyanide is a metastable, insulating chemical compound composed of lithium, carbon, and nitrogen.
What is LiCN used for?
What is the band gap of LiCN?
Is LiCN a metal, semiconductor, or insulator?
Is LiCN thermodynamically stable?
What is the crystal structure of LiCN?
How many polymorphs of LiCN are known?
What elements does LiCN contain?
Where does the data for LiCN come from?
How It Compares
As a unique chemical entity, lithium cyanide occupies a specialized role in inorganic chemistry, distinct from more stable binary or ternary salts. Unlike many highly stable ionic compounds, its tendency to exist in a metastable state necessitates careful consideration of its synthesis pathways and decomposition kinetics.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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