NaLi2N
NaLi2N is a metastable semiconducting ternary nitride composed of lithium, sodium, and nitrogen.
About NaLi2N
NaLi2N is a complex ternary nitride composed of lithium, sodium, and nitrogen. As a semiconducting material, it represents a unique intersection of alkali metal chemistry and nitrogen-based frameworks, offering a distinct electronic profile for exploratory solid-state research. The compound is characterized by its metastable nature, which makes it a subject of significant interest for researchers studying phase stability and synthesis pathways. Its structural diversity is highlighted by multiple reported configurations across various databases, underscoring its complexity.
Key Properties
Cross-validated computational properties for NaLi2N, 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 NaLi2N. 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 NaLi2N, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0760 | -0.250 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0938 | -4.613 | 1.53 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.1039 | -0.312 | — |
| — | — | 2.61 | 0.2984 | -0.027 | — |
| — | — | 2.62 | 0.2996 | -0.026 | — |
| Fm-3m (No. 225) | cubic | 2.80 | 0.3107 | -0.106 | — |
| Fm-3m (No. 225) | cubic | 2.13 | 0.3173 | -4.390 | 2.13 |
| — | — | 0.00 | 1.3460 | 1.020 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.3575 | -3.349 | 0.91 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.4118 | 0.996 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 2.32 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.37 |
Applications
Where NaLi2N is used.
Frequently Asked Questions
Common questions about NaLi2N, answered from cross-validated data.
What is NaLi2N?
NaLi2N is a metastable semiconducting ternary nitride composed of lithium, sodium, and nitrogen.
What is NaLi2N used for?
What is the band gap of NaLi2N?
Is NaLi2N a metal, semiconductor, or insulator?
Is NaLi2N thermodynamically stable?
What is the crystal structure of NaLi2N?
How many polymorphs of NaLi2N are known?
What elements does NaLi2N contain?
Where does the data for NaLi2N come from?
How It Compares
As a specialized ternary nitride, NaLi2N occupies a niche position in materials science where its metastability and semiconducting behavior distinguish it from more conventional, highly stable binary nitrides.
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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