Gd2Ti2O7
gadolinium titanate · gadolinium titanium oxide
Gd2Ti2O7 is a semiconducting gadolinium titanate ceramic that is thermodynamically stable and frequently studied for its material properties.
About gadolinium titanate
Gd2Ti2O7 is a semiconducting oxide that belongs to the broader family of rare-earth titanates. Its structural arrangement is characterized by high thermodynamic stability, placing it near the energy hull and making it a viable candidate for experimental synthesis and characterization in solid-state chemistry.
This material is of significant interest due to its electronic properties and potential for integration into functional oxide systems. As a stable titanate, it serves as a foundational building block for researchers investigating complex ceramic materials and their responses to various environmental conditions.
Key Properties
Cross-validated computational properties for gadolinium titanate, 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 Gd2Ti2O7. 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 Gd2Ti2O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.72 | 0.0029 | -3.551 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0104 | -10.874 | 6.56 |
| C2/m (No. 12) | monoclinic | 2.42 | 0.0402 | -10.844 | 6.45 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.75 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.56 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.43 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Gd2Ti2O7.
Applications
Where gadolinium titanate is used.
Frequently Asked Questions
Common questions about gadolinium titanate, answered from cross-validated data.
What is Gd2Ti2O7?
Gd2Ti2O7 is a semiconducting gadolinium titanate ceramic that is thermodynamically stable and frequently studied for its material properties.
What is Gd2Ti2O7 used for?
What is the band gap of Gd2Ti2O7?
Is Gd2Ti2O7 a metal, semiconductor, or insulator?
Is Gd2Ti2O7 thermodynamically stable?
What is the crystal structure of Gd2Ti2O7?
What is the density of Gd2Ti2O7?
How many polymorphs of Gd2Ti2O7 are known?
How is Gd2Ti2O7 synthesized?
What elements does Gd2Ti2O7 contain?
Where does the data for Gd2Ti2O7 come from?
How It Compares
As a member of the complex oxide class, Gd2Ti2O7 occupies a distinct niche where its stability and semiconducting nature allow it to be studied alongside other rare-earth titanates. It serves as a representative example of how lanthanide-based ceramics can be tuned for specific electronic applications.
Data sources & attribution
- 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)
- 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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