K4TiO4
K4TiO4 is a stable, wide-gap insulating oxide that serves as an important structural member of the perovskite-related material class.
About K4TiO4
K4TiO4 is a thermodynamically stable oxide that occupies a distinct position within the perovskite-related family. As a wide-gap insulating material, it exhibits electronic properties characteristic of highly ionic oxide structures, making it a subject of interest for fundamental materials research.
Its stability on the convex hull suggests a robust structural configuration, supported by multiple documented experimental and computational reports. This reliability makes K4TiO4 a valuable reference point for understanding the phase space and chemical bonding trends in alkali-metal-based titanates.
Key Properties
Cross-validated computational properties for K4TiO4, 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 K4TiO4. 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 K4TiO4, 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 | 3.49 | 0.0000 | -2.217 | — |
| P-1 (No. 2) | triclinic | 3.15 | 0.0000 | -5.957 | 2.61 |
| P21/c (No. 14) | monoclinic | 3.35 | 0.0079 | -5.949 | 2.59 |
| Cmcm (No. 63) | orthorhombic | 3.16 | 0.0827 | -5.874 | 2.51 |
| — | — | 0.70 | 0.3511 | -1.841 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.57 |
| P-1 (No. 2) | triclinic | — | — | — | 2.60 |
| P-1 (No. 2) | triclinic | — | — | — | 2.52 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.61 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.57 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.51 |
Applications
Where K4TiO4 is used.
Frequently Asked Questions
Common questions about K4TiO4, answered from cross-validated data.
What is K4TiO4?
K4TiO4 is a stable, wide-gap insulating oxide that serves as an important structural member of the perovskite-related material class.
What is K4TiO4 used for?
What is the band gap of K4TiO4?
Is K4TiO4 a metal, semiconductor, or insulator?
Is K4TiO4 thermodynamically stable?
What is the crystal structure of K4TiO4?
What is the density of K4TiO4?
How many polymorphs of K4TiO4 are known?
What elements does K4TiO4 contain?
Where does the data for K4TiO4 come from?
How It Compares
Within the perovskite oxides class.
Unlike the more commonly studied transition-metal perovskites such as BaTiO3 or LaMnO3, which are frequently investigated for their ferroelectric or magnetic properties, K4TiO4 is characterized by its insulating nature and specific alkali-metal stoichiometry. While siblings like LaAlO3 are often utilized as substrate materials, K4TiO4 serves as a unique structural example of how alkali-rich environments influence the stability of titanium-centered oxide frameworks.
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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