Sc2TiO5
Sc2TiO5 is a thermodynamically stable, insulating complex oxide material composed of scandium, titanium, and oxygen.
About Sc2TiO5
Sc2TiO5 is a complex oxide composed of scandium, titanium, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions. Its electronic character as a wide-band-gap insulator makes it an intriguing candidate for applications requiring dielectric properties or high-temperature stability. The existence of multiple reported structures underscores its versatility and the interest it generates within the materials science community. By leveraging its stable framework, researchers continue to investigate its potential in specialized ceramic and electronic applications where insulating behavior is paramount. Its unique composition allows for structural variations that can be tailored for specific performance requirements in demanding environments.
Key Properties
Cross-validated computational properties for Sc2TiO5, 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 Sc2TiO5. 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 Sc2TiO5, 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 | 3.13 | 0.0000 | -9.469 | 3.60 |
| — | — | 3.03 | 0.0000 | -3.603 | — |
| Cmc21 (No. 36) | orthorhombic | 3.15 | 0.0070 | -3.601 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.68 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.59 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.60 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.60 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.52 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sc2TiO5.
Applications
Where Sc2TiO5 is used.
Frequently Asked Questions
Common questions about Sc2TiO5, answered from cross-validated data.
What is Sc2TiO5?
Sc2TiO5 is a thermodynamically stable, insulating complex oxide material composed of scandium, titanium, and oxygen.
What is Sc2TiO5 used for?
What is the band gap of Sc2TiO5?
Is Sc2TiO5 a metal, semiconductor, or insulator?
Is Sc2TiO5 thermodynamically stable?
What is the crystal structure of Sc2TiO5?
What is the density of Sc2TiO5?
How many polymorphs of Sc2TiO5 are known?
How is Sc2TiO5 synthesized?
What elements does Sc2TiO5 contain?
Where does the data for Sc2TiO5 come from?
How It Compares
As a distinct oxide phase, Sc2TiO5 occupies a unique position in the landscape of ternary scandium-titanium oxides. While it represents a specific stoichiometry within this chemical system, it serves as a foundational example of how combining these transition metals can yield stable, insulating ceramic materials that are highly valued for their structural predictability.
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)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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