Li2MnN2
Li2MnN2 is a metastable semiconducting ternary nitride compound containing lithium, manganese, and nitrogen.
About Li2MnN2
Li2MnN2 is a ternary nitride compound composed of lithium, manganese, and nitrogen. As a semiconducting material, it represents a specialized class of compounds that are currently being investigated for their unique electronic and structural configurations.
Although it is considered a metastable phase, this compound is of significant interest in solid-state chemistry. Its existence across multiple reported structures highlights its complexity and the ongoing efforts to characterize its behavior under various conditions.
Key Properties
Cross-validated computational properties for Li2MnN2, 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 Li2MnN2. 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 Li2MnN2, 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 | 0.27 | 0.0000 | -0.603 | — |
| P-3m1 (No. 164) | trigonal | 0.49 | 0.0332 | -8.101 | 3.74 |
| — | — | 0.47 | 0.0570 | -0.487 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0652 | -0.538 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1116 | -8.023 | 3.19 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.74 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.82 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.86 |
Frequently Asked Questions
Common questions about Li2MnN2, answered from cross-validated data.
What is Li2MnN2?
Li2MnN2 is a metastable semiconducting ternary nitride compound containing lithium, manganese, and nitrogen.
What is the band gap of Li2MnN2?
Is Li2MnN2 a metal, semiconductor, or insulator?
Is Li2MnN2 thermodynamically stable?
What is the crystal structure of Li2MnN2?
How many polymorphs of Li2MnN2 are known?
What elements does Li2MnN2 contain?
Where does the data for Li2MnN2 come from?
How It Compares
As a standalone entry in this specific chemical space, Li2MnN2 serves as a foundational example of lithium-manganese nitrides. Its metastable nature distinguishes it from more common, highly stable nitrides, positioning it as a subject of interest for researchers exploring non-equilibrium material synthesis.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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