MgTiN2
MgTiN2 is a thermodynamically stable semiconducting nitride compound characterized by its robust structural framework.
About MgTiN2
MgTiN2 is a thermodynamically stable nitride compound that sits directly on the convex hull, indicating significant structural robustness. As a semiconducting material, it represents a compelling candidate for electronic and optoelectronic applications where stable, nitrogen-based frameworks are required.
Its existence across multiple reported structures highlights its versatility and the interest it commands in materials discovery. By leveraging the unique coordination of magnesium and titanium within a nitrogen lattice, this compound serves as a foundational block for developing next-generation functional materials.
Key Properties
Cross-validated computational properties for MgTiN2, 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 MgTiN2. 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 MgTiN2, 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. |
|---|---|---|---|---|---|
| — | — | 2.62 | 0.0000 | -1.350 | — |
| R-3m (No. 166) | trigonal | 0.62 | 0.0000 | -8.035 | 4.25 |
| R-3m (No. 166) | trigonal | 0.44 | 0.0000 | -1.547 | — |
| Pnma (No. 62) | orthorhombic | 0.65 | 0.0241 | -8.011 | 3.56 |
| — | — | 0.00 | 0.1085 | -1.242 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.61 |
| R-3m (No. 166) | trigonal | — | — | — | 4.32 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.68 |
| R-3m (No. 166) | trigonal | — | — | — | 4.17 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.56 |
| R-3m (No. 166) | trigonal | — | — | — | 4.24 |
Applications
Where MgTiN2 is used.
Frequently Asked Questions
Common questions about MgTiN2, answered from cross-validated data.
What is MgTiN2?
MgTiN2 is a thermodynamically stable semiconducting nitride compound characterized by its robust structural framework.
What is MgTiN2 used for?
What is the band gap of MgTiN2?
Is MgTiN2 a metal, semiconductor, or insulator?
Is MgTiN2 thermodynamically stable?
What is the crystal structure of MgTiN2?
What is the density of MgTiN2?
How many polymorphs of MgTiN2 are known?
What elements does MgTiN2 contain?
Where does the data for MgTiN2 come from?
How It Compares
As a stable semiconducting nitride, MgTiN2 occupies a distinct niche in materials science, serving as a primary example of how transition metal and alkaline earth combinations can yield highly stable, functional crystalline architectures.
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)
- 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.
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