Mg3Ti2O7
Mg3Ti2O7 is a metastable semiconducting oxide containing magnesium and titanium that is studied for its diverse structural configurations.
About Mg3Ti2O7
Mg3Ti2O7 is a complex oxide composed of magnesium, titanium, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating oxide-based functional materials. Its metastable nature suggests unique synthesis requirements and potential for phase-specific behavior in controlled environments. The compound is characterized by a variety of structural arrangements, reflecting the flexible coordination environments of the constituent metal cations within the oxygen lattice. This structural diversity is a key focus for those studying the fundamental physics of magnesium-titanium oxides.
Key Properties
Cross-validated computational properties for Mg3Ti2O7, aggregated across 2 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 Mg3Ti2O7. 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 Mg3Ti2O7, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.84 | 0.0702 | -7.850 | 3.74 |
| Cmc21 (No. 36) | orthorhombic | 2.83 | 0.0718 | -3.109 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.74 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.82 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.90 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg3Ti2O7.
Applications
Where Mg3Ti2O7 is used.
Frequently Asked Questions
Common questions about Mg3Ti2O7, answered from cross-validated data.
What is Mg3Ti2O7?
Mg3Ti2O7 is a metastable semiconducting oxide containing magnesium and titanium that is studied for its diverse structural configurations.
What is Mg3Ti2O7 used for?
What is the band gap of Mg3Ti2O7?
Is Mg3Ti2O7 a metal, semiconductor, or insulator?
Is Mg3Ti2O7 thermodynamically stable?
What is the crystal structure of Mg3Ti2O7?
What is the density of Mg3Ti2O7?
How many polymorphs of Mg3Ti2O7 are known?
How is Mg3Ti2O7 synthesized?
What elements does Mg3Ti2O7 contain?
Where does the data for Mg3Ti2O7 come from?
How It Compares
As a member of the magnesium-titanium-oxygen system, Mg3Ti2O7 occupies a distinct niche where its metastability distinguishes it from more common, highly stable binary oxides. It serves as a specialized example of how ternary oxides can exhibit semiconducting behavior, providing a unique case study for researchers exploring non-equilibrium phases in complex oxide systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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