Li3MnN2
Li3MnN2 is a metastable, semimetallic ternary nitride compound composed of lithium, manganese, and nitrogen.
About Li3MnN2
Li3MnN2 is a complex ternary nitride characterized by its semimetallic electronic nature. As a metastable phase, it represents a distinct configuration of lithium, manganese, and nitrogen atoms that offers insight into the structural diversity of metal nitrides.
Its significance lies in its electronic behavior, which distinguishes it from typical insulating or semiconducting nitrides. Researchers study this compound to understand the interplay between transition metal magnetism and nitrogen-based frameworks in metastable solid-state systems.
Key Properties
Cross-validated computational properties for Li3MnN2, 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 Li3MnN2. 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 Li3MnN2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.03 | 0.0766 | -0.494 | — |
| Ia-3 (No. 206) | cubic | 0.00 | 0.0950 | -7.274 | 3.22 |
| I41/amd (No. 141) | tetragonal | 0.09 | 0.1779 | -7.191 | 2.64 |
| I41/amd (No. 141) | tetragonal | — | — | — | 2.64 |
| I41/amd (No. 141) | tetragonal | — | — | — | 2.74 |
| I41/amd (No. 141) | tetragonal | — | — | — | 2.68 |
Frequently Asked Questions
Common questions about Li3MnN2, answered from cross-validated data.
What is Li3MnN2?
Li3MnN2 is a metastable, semimetallic ternary nitride compound composed of lithium, manganese, and nitrogen.
What is the band gap of Li3MnN2?
Is Li3MnN2 a metal, semiconductor, or insulator?
Is Li3MnN2 thermodynamically stable?
What is the crystal structure of Li3MnN2?
What is the density of Li3MnN2?
How many polymorphs of Li3MnN2 are known?
What elements does Li3MnN2 contain?
Where does the data for Li3MnN2 come from?
How It Compares
As a unique ternary nitride, Li3MnN2 occupies a specialized niche in materials science. Unlike more common binary nitrides, this compound exhibits a semimetallic character that makes it a subject of interest for fundamental studies into electronic structure and phase stability in complex lithium-rich systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li3MnN2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →