Li2N
Li2N is a metallic, metastable compound of lithium and nitrogen that is primarily studied for its structural complexity and electronic properties.
About Li2N
Li2N is a binary compound composed of lithium and nitrogen that exhibits distinct metallic character. Due to its electronic configuration, it lacks a band gap, placing it in a unique category of conductive materials that differ significantly from typical insulating nitrides.
Despite its simple stoichiometry, this material is characterized by a high degree of structural diversity, with numerous reported configurations across various databases. Its position relative to the thermodynamic ground state suggests it is a metastable phase, making it a compelling subject for studies on high-pressure synthesis and chemical reactivity.
Key Properties
Cross-validated computational properties for Li2N, aggregated across 4 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 Li2N. 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 Li2N, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.2636 | -4.807 | 1.63 |
| — | — | 0.00 | 0.2729 | -0.127 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3020 | -0.249 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.5324 | -0.019 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.5351 | -0.016 | — |
| — | — | 0.00 | 0.7647 | 0.364 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.8022 | 0.251 | — |
| — | — | 0.00 | 1.4044 | 1.004 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 1.31 |
| P-1 (No. 2) | triclinic | — | — | — | 1.04 |
| P-1 (No. 2) | triclinic | — | — | — | 0.80 |
| P-1 (No. 2) | triclinic | — | — | — | 0.69 |
Applications
Where Li2N is used.
Frequently Asked Questions
Common questions about Li2N, answered from cross-validated data.
What is Li2N?
Li2N is a metallic, metastable compound of lithium and nitrogen that is primarily studied for its structural complexity and electronic properties.
What is Li2N used for?
What is the band gap of Li2N?
Is Li2N a metal, semiconductor, or insulator?
Is Li2N thermodynamically stable?
What is the crystal structure of Li2N?
What is the density of Li2N?
How many polymorphs of Li2N are known?
What elements does Li2N contain?
Where does the data for Li2N come from?
How It Compares
As a metallic lithium-nitrogen phase, Li2N represents a specialized case within binary nitrides. Unlike more common, thermodynamically stable insulating nitrides, this compound is notable for its metallic nature and its status as a metastable phase, highlighting the complex phase landscape of the lithium-nitrogen system.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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