MgTi2ZnO6
MgTi2ZnO6 is a stable, wide-band-gap insulating oxide with potential applications in electronic and dielectric technologies.
About MgTi2ZnO6
MgTi2ZnO6 is a complex quaternary oxide that functions as a wide-band-gap insulator. Its electronic structure suggests potential utility in high-performance electronic components where minimizing charge carrier mobility is essential for device integrity.
As a near-hull material, this compound exhibits high thermodynamic stability, indicating that it is a viable target for experimental synthesis. Its structural versatility is evidenced by multiple reported configurations, positioning it as a robust candidate for further materials discovery.
Key Properties
Cross-validated computational properties for MgTi2ZnO6, 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 MgTi2ZnO6. 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 MgTi2ZnO6, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 3.19 | 0.0000 | -2.909 | — |
| R3 (No. 146) | trigonal | 3.19 | 0.0163 | -7.917 | 4.40 |
| R3 (No. 146) | trigonal | — | — | — | 4.52 |
| R3 (No. 146) | trigonal | — | — | — | 4.64 |
| R3 (No. 146) | trigonal | — | — | — | 4.40 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MgTi2ZnO6.
Applications
Where MgTi2ZnO6 is used.
Frequently Asked Questions
Common questions about MgTi2ZnO6, answered from cross-validated data.
What is MgTi2ZnO6?
MgTi2ZnO6 is a stable, wide-band-gap insulating oxide with potential applications in electronic and dielectric technologies.
What is MgTi2ZnO6 used for?
What is the band gap of MgTi2ZnO6?
Is MgTi2ZnO6 a metal, semiconductor, or insulator?
Is MgTi2ZnO6 thermodynamically stable?
What is the crystal structure of MgTi2ZnO6?
How many polymorphs of MgTi2ZnO6 are known?
How is MgTi2ZnO6 synthesized?
What elements does MgTi2ZnO6 contain?
Where does the data for MgTi2ZnO6 come from?
How It Compares
As a quaternary oxide, MgTi2ZnO6 occupies a unique space in materials science, balancing structural complexity with the stability required for practical implementation. While it currently stands as a distinct entry without direct siblings in this specific dataset, its properties align it with high-performance dielectric oxides used in modern semiconductor technologies.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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