MoN
molybdenum nitride · molybdenum mononitride
Molybdenum nitride is a stable, metallic compound characterized by its structural versatility and potential for use in high-performance coatings and catalytic applications.
About molybdenum nitride
Molybdenum nitride is a robust, metallic compound that sits firmly on the thermodynamic convex hull, indicating exceptional structural stability. Its electronic nature allows for efficient charge transport, making it a subject of significant interest in materials science research.
With hundreds of reported structures across various databases, this compound is highly data-rich. Its unique combination of metallic conductivity and structural integrity positions it as a versatile candidate for advanced functional materials and surface coatings.
Key Properties
Cross-validated computational properties for molybdenum nitride, 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 MoN. 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 MoN, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.00 | 0.0000 | -10.138 | 9.06 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0108 | -10.127 | 9.11 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0138 | -10.124 | 8.97 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0894 | -10.049 | 8.86 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.2476 | -9.891 | 7.62 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2552 | -9.883 | 7.65 |
| F-43m (No. 216) | cubic | 0.00 | 0.3247 | -9.813 | 7.16 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.4006 | -9.738 | 8.83 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.4163 | -9.722 | 8.04 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.7387 | -9.400 | 9.23 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.7584 | -9.380 | 4.57 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.2570 | -8.881 | 6.53 |
Applications
Where molybdenum nitride is used.
Frequently Asked Questions
Common questions about molybdenum nitride, answered from cross-validated data.
What is MoN?
Molybdenum nitride is a stable, metallic compound characterized by its structural versatility and potential for use in high-performance coatings and catalytic applications.
What is MoN used for?
What is the band gap of MoN?
Is MoN a metal, semiconductor, or insulator?
Is MoN thermodynamically stable?
What is the crystal structure of MoN?
What is the density of MoN?
How many polymorphs of MoN are known?
What elements does MoN contain?
Where does the data for MoN come from?
How It Compares
As a thermodynamically stable metallic nitride, this compound serves as a fundamental reference point for transition metal nitrides, demonstrating how nitrogen incorporation into molybdenum lattices can yield highly stable, conductive phases.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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