Mg2Ti
Magnesium dititanide is an intermetallic compound composed of magnesium and titanium. It is primarily studied for its potential role in hydrogen storage materials and as a precursor in metallurgical processes.
MgTi
Overview
Key Properties
Cross-validated computational properties for Mg2Ti, 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.
0.129 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
57
4 databases, 20 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Mg2Ti. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Mg2Ti, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1287 | -3.590 | 2.61 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1310 | -3.588 | 2.59 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1552 | -3.564 | 2.62 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.1574 | -3.561 | 2.59 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1614 | -3.557 | 2.58 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1665 | -3.552 | 2.63 |
| R32 (No. 155) | trigonal | 0.00 | 0.2071 | -3.512 | 2.57 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.2165 | -3.502 | 2.57 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.2208 | -3.498 | 2.57 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2481 | -3.471 | 2.55 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2566 | -3.462 | 2.59 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2587 | -3.460 | 2.60 |
Uses
Applications
Where Mg2Ti is used.
Hydrogen storage researchMetallurgical alloyingMaterials science research
Reference
Frequently Asked Questions
Common questions about Mg2Ti, answered from cross-validated data.
What is Mg2Ti?
Magnesium dititanide is an intermetallic compound composed of magnesium and titanium. It is primarily studied for its potential role in hydrogen storage materials and as a precursor in metallurgical processes.
More questions
What is Mg2Ti used for?
Mg2Ti is used in hydrogen storage research, metallurgical alloying, and materials science research.
What is the band gap of Mg2Ti?
Mg2Ti is computed to be metallic (no band gap) in the reported DFT structures.
Is Mg2Ti a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Mg2Ti thermodynamically stable?
Mg2Ti has a lowest energy above hull of 0.129 eV/atom (above hull).
What is the crystal structure of Mg2Ti?
The lowest-energy reported polymorph of Mg2Ti is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Mg2Ti?
The computed density of the ground-state structure of Mg2Ti is 2.61 g/cm³.
How many polymorphs of Mg2Ti are known?
57 structures of Mg2Ti are reported across 4 databases, spanning 20 distinct space groups.
What elements does Mg2Ti contain?
Mg2Ti contains Mg and Ti (2 elements).
Where does the data for Mg2Ti come from?
Mg2Ti data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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