MgMoN2
MgMoN2 is a thermodynamically stable semiconducting ternary nitride material.
About MgMoN2
MgMoN2 is a distinct ternary nitride compound characterized by its semiconducting electronic nature. As a material that resides on the thermodynamic convex hull, it exhibits notable stability, making it a subject of interest for researchers investigating robust inorganic frameworks. Its composition of magnesium, molybdenum, and nitrogen suggests a complex bonding environment that distinguishes it from simpler binary nitrides.
Given its status as a thermodynamically stable phase, this compound is a candidate for exploration in functional material design. The availability of multiple structural configurations across various databases highlights its versatility and the ongoing scientific effort to map its potential utility in electronic and optoelectronic technologies.
Key Properties
Cross-validated computational properties for MgMoN2, aggregated across 5 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 MgMoN2. 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 MgMoN2, 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. |
|---|---|---|---|---|---|
| — | — | 1.17 | 0.0000 | -0.986 | — |
| P63/mmc (No. 194) | hexagonal | 0.94 | 0.0000 | -1.093 | — |
| P63/mmc (No. 194) | hexagonal | 0.74 | 0.0000 | -8.327 | 6.38 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.61 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.23 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.36 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.36 |
Applications
Where MgMoN2 is used.
Frequently Asked Questions
Common questions about MgMoN2, answered from cross-validated data.
What is MgMoN2?
MgMoN2 is a thermodynamically stable semiconducting ternary nitride material.
What is MgMoN2 used for?
What is the band gap of MgMoN2?
Is MgMoN2 a metal, semiconductor, or insulator?
Is MgMoN2 thermodynamically stable?
What is the crystal structure of MgMoN2?
How many polymorphs of MgMoN2 are known?
What elements does MgMoN2 contain?
Where does the data for MgMoN2 come from?
How It Compares
As a unique ternary nitride, MgMoN2 serves as an important reference point for the study of transition metal-based nitrogen compounds. While many nitrides are difficult to synthesize or inherently unstable, this compound stands out for its thermodynamic stability, positioning it as a reliable candidate for experimental synthesis and characterization within the broader landscape of semiconducting materials.
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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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