MgTi3
Magnesium trititanide is an intermetallic compound composed of magnesium and titanium. It is primarily studied in the context of materials science research for its structural properties and potential roles in advanced alloy development.
MgTi
Overview
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.
0.01 eV
Range across DFT structures
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.
0.096 eV/atom
Best (lowest) across sources
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.
Metastable
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
67
5 databases, 17 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0958 | -6.233 | 3.78 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1424 | -6.187 | 3.86 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.1475 | -6.182 | 3.86 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.1483 | -6.181 | 3.80 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1533 | -6.176 | 3.88 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1576 | -6.172 | 3.87 |
| Pm-3m (No. 221) | cubic | 0.01 | 0.1626 | -6.167 | 3.88 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2283 | -6.101 | 3.78 |
| Pm-3m (No. 221) | Cubic | — | — | — | 3.88 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.89 |
| Pm-3m (No. 221) | Cubic | — | — | — | 3.89 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.89 |
Uses
Applications
Where MgTi3 is used.
Materials science researchAlloy development studies
Reference
Frequently Asked Questions
Common questions about MgTi3, answered from cross-validated data.
What is MgTi3?
Magnesium trititanide is an intermetallic compound composed of magnesium and titanium. It is primarily studied in the context of materials science research for its structural properties and potential roles in advanced alloy development.
More questions
What is MgTi3 used for?
MgTi3 is used in materials science research and alloy development studies.
What is the band gap of MgTi3?
MgTi3 has a DFT-computed band gap of 0.01 eV across 67 reported structures.
Is MgTi3 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is MgTi3 thermodynamically stable?
MgTi3 has a lowest energy above hull of 0.096 eV/atom (metastable).
What is the crystal structure of MgTi3?
The lowest-energy reported polymorph of MgTi3 is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of MgTi3?
The computed density of the ground-state structure of MgTi3 is 3.78 g/cm³.
How many polymorphs of MgTi3 are known?
67 structures of MgTi3 are reported across 5 databases, spanning 17 distinct space groups.
What elements does MgTi3 contain?
MgTi3 contains Mg and Ti (2 elements).
Where does the data for MgTi3 come from?
MgTi3 data is cross-referenced from materials_project, mpaloe, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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