MgTi
This intermetallic compound consists of magnesium and titanium. It is primarily studied for its potential role in hydrogen storage technologies and as a component in specialized metallurgical alloys.
MgTi
Overview
Key Properties
Cross-validated computational properties for MgTi, aggregated across 4 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.
Metallic / not reported
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.
0.080 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
184
4 databases, 25 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgTi, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0799 | -4.683 | 3.07 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0903 | -4.673 | 3.06 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1257 | -4.637 | 3.06 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1267 | -4.636 | 3.07 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1348 | -4.628 | 3.07 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1377 | -4.625 | 3.08 |
| Pbcm (No. 57) | orthorhombic | 0.00 | 0.1623 | -4.601 | 3.04 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1624 | -4.601 | 3.03 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1643 | -4.599 | 3.10 |
| Pbcm (No. 57) | orthorhombic | 0.00 | 0.1700 | -4.593 | 3.05 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1763 | -4.587 | 3.13 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.1791 | -4.584 | 3.03 |
Uses
Applications
Where MgTi is used.
Hydrogen storage researchMetallurgical alloyingMaterials science research
Reference
Frequently Asked Questions
Common questions about MgTi, answered from cross-validated data.
What is MgTi?
This intermetallic compound consists of magnesium and titanium. It is primarily studied for its potential role in hydrogen storage technologies and as a component in specialized metallurgical alloys.
More questions
What is MgTi used for?
MgTi is used in hydrogen storage research, metallurgical alloying, and materials science research.
What is the band gap of MgTi?
MgTi is computed to be metallic (no band gap) in the reported DFT structures.
Is MgTi a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MgTi thermodynamically stable?
MgTi has a lowest energy above hull of 0.080 eV/atom (metastable).
What is the crystal structure of MgTi?
The lowest-energy reported polymorph of MgTi is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of MgTi?
The computed density of the ground-state structure of MgTi is 3.07 g/cm³.
How many polymorphs of MgTi are known?
184 structures of MgTi are reported across 4 databases, spanning 25 distinct space groups.
What elements does MgTi contain?
MgTi contains Mg and Ti (2 elements).
Where does the data for MgTi come from?
MgTi data is cross-referenced from materials_project.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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