MgTi3
MgTi3 is a metastable, semimetallic magnesium-titanium compound studied for its complex structural behavior.
About MgTi3
MgTi3 is a metastable intermetallic compound composed of magnesium and titanium. It exhibits a semimetallic electronic character, placing it in a unique regime where its conductivity properties are highly sensitive to its specific atomic arrangement.
Given its status as a metastable phase, this material is of significant interest for researchers studying phase stability and structural evolution. Its existence across multiple databases highlights its importance as a subject of computational and experimental exploration in materials science.
Key Properties
Cross-validated computational properties for MgTi3, 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 MgTi3. 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 MgTi3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0367 | 0.035 | — |
| — | — | 0.00 | 0.0840 | 0.082 | — |
| — | — | 0.00 | 0.0873 | 0.085 | — |
| — | — | 0.00 | 0.0912 | 0.089 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0929 | 0.093 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0958 | -6.233 | 3.78 |
| — | — | 0.00 | 0.0960 | 0.094 | — |
| — | — | 0.00 | 0.1010 | 0.099 | — |
| — | — | 0.00 | 0.1070 | 0.105 | — |
| — | — | 0.00 | 0.1332 | 0.131 | — |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1337 | 0.134 | — |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1424 | -6.187 | 3.86 |
Applications
Where MgTi3 is used.
Frequently Asked Questions
Common questions about MgTi3, answered from cross-validated data.
What is MgTi3?
MgTi3 is a metastable, semimetallic magnesium-titanium compound studied for its complex structural behavior.
What is MgTi3 used for?
What is the band gap of MgTi3?
Is MgTi3 a metal, semiconductor, or insulator?
Is MgTi3 thermodynamically stable?
What is the crystal structure of MgTi3?
How many polymorphs of MgTi3 are known?
What elements does MgTi3 contain?
Where does the data for MgTi3 come from?
How It Compares
As a unique magnesium-titanium intermetallic, MgTi3 represents a distinct structural configuration within the binary system. It serves as a focal point for understanding how metastable phases can be synthesized and stabilized compared to more common equilibrium alloys.
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.
Analyze MgTi3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →