Li2ZrN2
Li2ZrN2 is a thermodynamically stable semiconducting nitride composed of lithium, zirconium, and nitrogen.
About Li2ZrN2
Li2ZrN2 is a semiconducting ternary nitride that occupies a stable position on the thermodynamic convex hull. Its unique composition of lithium, zirconium, and nitrogen positions it as a subject of interest for researchers investigating stable, functional electronic materials.
Because it is thermodynamically stable, this compound remains a robust candidate for further experimental characterization. Its electronic character suggests potential utility in specialized semiconductor applications where specific band structures are required for device performance.
Key Properties
Cross-validated computational properties for Li2ZrN2, 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 Li2ZrN2. 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 Li2ZrN2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.79 | 0.0000 | -1.330 | — |
| P-3m1 (No. 164) | trigonal | 1.79 | 0.0000 | -1.330 | — |
| — | — | 1.73 | 0.0000 | -1.193 | — |
| P-3m1 (No. 164) | trigonal | 1.56 | 0.0000 | -10.518 | 4.37 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.43 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.36 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.27 |
Applications
Where Li2ZrN2 is used.
Frequently Asked Questions
Common questions about Li2ZrN2, answered from cross-validated data.
What is Li2ZrN2?
Li2ZrN2 is a thermodynamically stable semiconducting nitride composed of lithium, zirconium, and nitrogen.
What is Li2ZrN2 used for?
What is the band gap of Li2ZrN2?
Is Li2ZrN2 a metal, semiconductor, or insulator?
Is Li2ZrN2 thermodynamically stable?
What is the crystal structure of Li2ZrN2?
How many polymorphs of Li2ZrN2 are known?
What elements does Li2ZrN2 contain?
Where does the data for Li2ZrN2 come from?
How It Compares
As a stable ternary nitride, Li2ZrN2 represents a distinct point in the chemical space of lithium-zirconium-nitrogen systems. Unlike more volatile or metastable phases, its position on the convex hull makes it a reliable reference material for understanding the structural and electronic evolution of nitrogen-rich compounds.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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