K2TiO3
K2TiO3 is a stable, insulating perovskite oxide used primarily in fundamental materials science research.
About K2TiO3
K2TiO3 is a thermodynamically stable perovskite oxide that exists as a wide-gap insulator. Its electronic structure and structural stability make it a significant subject for researchers investigating the fundamental properties of alkali-metal titanates.
Because it sits reliably on the convex hull, this compound serves as a stable reference point in materials databases. It is primarily utilized in academic and industrial research settings to explore the behavior of complex oxides in various chemical environments.
Key Properties
Cross-validated computational properties for K2TiO3, 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 K2TiO3. 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 K2TiO3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 3.46 | 0.0000 | -2.651 | — |
| Cmcm (No. 63) | orthorhombic | 3.41 | 0.0000 | -6.928 | 3.04 |
| — | — | 3.33 | 0.0000 | -2.606 | — |
| — | — | 3.33 | 0.0000 | -2.606 | — |
| — | — | 3.80 | 0.0009 | -2.605 | — |
| — | — | 3.42 | 0.0031 | -2.603 | — |
| — | — | 3.27 | 0.0031 | -2.603 | — |
| — | — | 3.13 | 0.1554 | -2.450 | — |
| — | — | 2.81 | 0.2185 | -2.387 | — |
| — | — | 3.13 | 0.2398 | -2.366 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.99 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting K2TiO3.
Applications
Where K2TiO3 is used.
Frequently Asked Questions
Common questions about K2TiO3, answered from cross-validated data.
What is K2TiO3?
K2TiO3 is a stable, insulating perovskite oxide used primarily in fundamental materials science research.
What is K2TiO3 used for?
What is the band gap of K2TiO3?
Is K2TiO3 a metal, semiconductor, or insulator?
Is K2TiO3 thermodynamically stable?
What is the crystal structure of K2TiO3?
How many polymorphs of K2TiO3 are known?
How is K2TiO3 synthesized?
What elements does K2TiO3 contain?
Where does the data for K2TiO3 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse family of perovskite oxides, K2TiO3 occupies a distinct niche compared to transition-metal-heavy counterparts like BaTiO3 or LaMnO3. While many of its siblings are prized for their specific magnetic or ferroelectric properties, K2TiO3 is notable for its insulating nature and structural stability, distinguishing it from the more electronically active perovskites like LaNiO3.
Related Compounds
Other Perovskite Oxides in the database.
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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