Y2MgTiO6
Y2MgTiO6 is a stable, wide-band-gap insulating oxide containing yttrium, magnesium, and titanium that is considered a promising candidate for experimental synthesis.
About Y2MgTiO6
Y2MgTiO6 is an insulating complex oxide composed of yttrium, magnesium, titanium, and oxygen. Its electronic character is defined by a wide band gap, which is characteristic of stable dielectric materials that do not conduct electricity under standard conditions.
This compound is notable for its proximity to the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. With multiple reported structures across research databases, it represents a significant subject for structural studies in the field of inorganic material design.
Key Properties
Cross-validated computational properties for Y2MgTiO6, aggregated across 3 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 Y2MgTiO6. 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 Y2MgTiO6, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.21 | 0.0000 | -3.582 | — |
| P21/c (No. 14) | monoclinic | 3.21 | 0.0179 | -8.892 | 4.94 |
| — | — | 3.10 | 0.0814 | -3.438 | — |
| Fm-3m (No. 225) | cubic | 3.16 | 0.3074 | -12.651 | 5.12 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.23 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.94 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.07 |
Applications
Where Y2MgTiO6 is used.
Frequently Asked Questions
Common questions about Y2MgTiO6, answered from cross-validated data.
What is Y2MgTiO6?
Y2MgTiO6 is a stable, wide-band-gap insulating oxide containing yttrium, magnesium, and titanium that is considered a promising candidate for experimental synthesis.
What is Y2MgTiO6 used for?
What is the band gap of Y2MgTiO6?
Is Y2MgTiO6 a metal, semiconductor, or insulator?
Is Y2MgTiO6 thermodynamically stable?
What is the crystal structure of Y2MgTiO6?
How many polymorphs of Y2MgTiO6 are known?
What elements does Y2MgTiO6 contain?
Where does the data for Y2MgTiO6 come from?
How It Compares
As a complex oxide, Y2MgTiO6 occupies a specialized niche in materials science where its structural stability and insulating nature make it a candidate for research into dielectric or host-lattice applications, distinguishing it from simpler binary oxides that lack such compositional complexity.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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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