Mg3MoN4
Mg3MoN4 is a thermodynamically stable semiconducting ternary nitride used in advanced materials research.
About Mg3MoN4
Mg3MoN4 is a complex ternary nitride that occupies a stable position on the thermodynamic convex hull, indicating significant structural resilience. As a semiconducting material, it represents an intriguing candidate for electronic and optoelectronic research where specific band-gap tuning is required.
Its existence as a well-documented phase across multiple databases highlights its importance in the study of transition metal nitrides. The material is primarily utilized in fundamental research aimed at expanding the library of stable, functional semiconductors for next-generation device applications.
Key Properties
Cross-validated computational properties for Mg3MoN4, 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 Mg3MoN4. 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 Mg3MoN4, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 3.49 | 0.0000 | -7.108 | 3.65 |
| C2/m (No. 12) | monoclinic | 1.74 | 0.0000 | -0.999 | — |
| C2/m (No. 12) | monoclinic | 1.72 | 0.0357 | -7.073 | 3.73 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1034 | -7.005 | 4.45 |
| P31c (No. 159) | trigonal | 1.99 | 0.2123 | -6.896 | 3.40 |
| P-1 (No. 2) | triclinic | — | — | — | 4.71 |
| P-1 (No. 2) | triclinic | — | — | — | 4.45 |
| P-1 (No. 2) | triclinic | — | — | — | 4.54 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.80 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.92 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.74 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.56 |
Applications
Where Mg3MoN4 is used.
Frequently Asked Questions
Common questions about Mg3MoN4, answered from cross-validated data.
What is Mg3MoN4?
Mg3MoN4 is a thermodynamically stable semiconducting ternary nitride used in advanced materials research.
What is Mg3MoN4 used for?
What is the band gap of Mg3MoN4?
Is Mg3MoN4 a metal, semiconductor, or insulator?
Is Mg3MoN4 thermodynamically stable?
What is the crystal structure of Mg3MoN4?
What is the density of Mg3MoN4?
How many polymorphs of Mg3MoN4 are known?
What elements does Mg3MoN4 contain?
Where does the data for Mg3MoN4 come from?
How It Compares
As a thermodynamically stable ternary nitride, Mg3MoN4 serves as a benchmark for stability within the broader class of magnesium-molybdenum-nitrogen systems, providing a robust structural framework for exploring semiconducting behavior in complex nitrides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Mg3MoN4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →