NaLi5N2
NaLi5N2 is a metastable semiconducting ternary nitride compound containing lithium, sodium, and nitrogen.
About NaLi5N2
NaLi5N2 is a complex ternary nitride that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique configuration of lithium, sodium, and nitrogen atoms that requires specific synthesis conditions to stabilize.
This compound is of significant interest to researchers investigating novel nitride-based materials for potential solid-state applications. Its existence within multiple structural databases highlights the ongoing effort to map the complex phase space of alkali metal nitrides.
Key Properties
Cross-validated computational properties for NaLi5N2, 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 NaLi5N2, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.74 | 0.0610 | -4.570 | 1.39 |
| Pm (No. 6) | monoclinic | 0.00 | 0.0690 | -4.562 | 1.52 |
| P4/mmm (No. 123) | tetragonal | 2.85 | 0.2336 | -4.397 | 1.98 |
| Pm (No. 6) | Monoclinic | — | — | — | 1.39 |
| Pm (No. 6) | Monoclinic | — | — | — | 1.42 |
| Pm (No. 6) | Monoclinic | — | — | — | 1.45 |
| Pm (No. 6) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 1.54 |
| Pm (No. 6) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 1.52 |
Applications
Where NaLi5N2 is used.
Frequently Asked Questions
Common questions about NaLi5N2, answered from cross-validated data.
What is NaLi5N2?
NaLi5N2 is a metastable semiconducting ternary nitride compound containing lithium, sodium, and nitrogen.
What is NaLi5N2 used for?
What is the band gap of NaLi5N2?
Is NaLi5N2 a metal, semiconductor, or insulator?
Is NaLi5N2 thermodynamically stable?
What is the crystal structure of NaLi5N2?
What is the density of NaLi5N2?
How many polymorphs of NaLi5N2 are known?
What elements does NaLi5N2 contain?
Where does the data for NaLi5N2 come from?
How It Compares
As a specialized ternary nitride, NaLi5N2 occupies a distinct niche in materials science, representing a metastable semiconducting phase that expands the known structural diversity of lithium-sodium-nitrogen systems.
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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