Rb4TiO4
Rb4TiO4 is a stable, insulating oxide material containing rubidium, titanium, and oxygen.
About Rb4TiO4
Rb4TiO4 is a complex oxide composed of rubidium, titanium, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural configuration within its chemical system. Its electronic character is defined by a wide band gap, classifying it as an insulating material.
This material is of significant interest to researchers investigating the fundamental properties of alkali metal titanates. Its stability and insulating nature make it a candidate for studies involving dielectric materials or as a precursor in solid-state synthesis where specific electronic properties are required.
Key Properties
Cross-validated computational properties for Rb4TiO4, 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 Rb4TiO4. 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 Rb4TiO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.26 | 0.0000 | -2.173 | — |
| P21/c (No. 14) | monoclinic | 2.89 | 0.0000 | -5.832 | 3.89 |
| P-1 (No. 2) | triclinic | 2.88 | 0.0000 | -2.260 | — |
| P-1 (No. 2) | triclinic | 3.46 | 0.0000 | -5.832 | 3.90 |
| — | — | 3.17 | 0.0881 | -2.085 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.88 |
| P-1 (No. 2) | triclinic | — | — | — | 3.75 |
| P-1 (No. 2) | triclinic | — | — | — | 3.83 |
Applications
Where Rb4TiO4 is used.
Frequently Asked Questions
Common questions about Rb4TiO4, answered from cross-validated data.
What is Rb4TiO4?
Rb4TiO4 is a stable, insulating oxide material containing rubidium, titanium, and oxygen.
What is Rb4TiO4 used for?
What is the band gap of Rb4TiO4?
Is Rb4TiO4 a metal, semiconductor, or insulator?
Is Rb4TiO4 thermodynamically stable?
What is the crystal structure of Rb4TiO4?
What is the density of Rb4TiO4?
How many polymorphs of Rb4TiO4 are known?
What elements does Rb4TiO4 contain?
Where does the data for Rb4TiO4 come from?
How It Compares
As a member of the alkali metal titanate family, Rb4TiO4 occupies a unique position due to its specific stoichiometry and structural arrangement. While many titanates are studied for their semiconducting or ferroelectric potential, this compound is distinguished by its insulating electronic profile and high thermodynamic stability, setting it apart from more reactive or narrow-gap variants in the broader oxide landscape.
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)
- 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.
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