Mg2Ti4
This intermetallic compound consists of magnesium and titanium atoms arranged in a specific crystalline structure. It is primarily studied in materials science research for its potential role in hydrogen storage systems and as a precursor for advanced metallic alloys.
MgTi
Overview
Key Properties
Cross-validated computational properties for Mg2Ti4, 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.
0.072 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.
55
4 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mg2Ti4, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0718 | -5.735 | 3.54 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0883 | -5.719 | 3.54 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0925 | -5.715 | 3.56 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1077 | -5.699 | 3.54 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1537 | -5.653 | 3.57 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.1587 | -5.648 | 3.61 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1651 | -5.642 | 3.58 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1755 | -5.632 | 3.58 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1794 | -5.628 | 3.58 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1834 | -5.624 | 3.59 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.1970 | -5.610 | 3.59 |
| R32 (No. 155) | trigonal | 0.00 | 0.2328 | -5.574 | 3.58 |
Uses
Applications
Where Mg2Ti4 is used.
Hydrogen storage researchMaterials science experimentationAlloy development
Reference
Frequently Asked Questions
Common questions about Mg2Ti4, answered from cross-validated data.
What is Mg2Ti4?
This intermetallic compound consists of magnesium and titanium atoms arranged in a specific crystalline structure. It is primarily studied in materials science research for its potential role in hydrogen storage systems and as a precursor for advanced metallic alloys.
More questions
What is Mg2Ti4 used for?
Mg2Ti4 is used in hydrogen storage research, materials science experimentation, and alloy development.
What is the band gap of Mg2Ti4?
Mg2Ti4 is computed to be metallic (no band gap) in the reported DFT structures.
Is Mg2Ti4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Mg2Ti4 thermodynamically stable?
Mg2Ti4 has a lowest energy above hull of 0.072 eV/atom (metastable).
What is the crystal structure of Mg2Ti4?
The lowest-energy reported polymorph of Mg2Ti4 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Mg2Ti4?
The computed density of the ground-state structure of Mg2Ti4 is 3.54 g/cm³.
How many polymorphs of Mg2Ti4 are known?
55 structures of Mg2Ti4 are reported across 4 databases, spanning 21 distinct space groups.
What elements does Mg2Ti4 contain?
Mg2Ti4 contains Mg and Ti (2 elements).
Where does the data for Mg2Ti4 come from?
Mg2Ti4 data is cross-referenced from materials_project, aflow, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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