KBa4Bi3O
KBa4Bi3O is a thermodynamically stable semiconducting quaternary oxide containing potassium, barium, bismuth, and oxygen.
About KBa4Bi3O
KBa4Bi3O is a complex quaternary oxide that exhibits semiconducting electronic character. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of potassium, barium, bismuth, and oxygen atoms. Its stability suggests it is a robust candidate for further investigation in materials research.
The compound is characterized by significant structural diversity, with multiple reported configurations across major databases. This structural richness makes it an intriguing subject for exploring how specific atomic arrangements influence electronic behavior in mixed-metal oxide systems.
Key Properties
Cross-validated computational properties for KBa4Bi3O, 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 KBa4Bi3O. 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 KBa4Bi3O, 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. |
|---|---|---|---|---|---|
| — | — | 0.89 | 0.0000 | -1.286 | — |
| I4/mcm (No. 140) | tetragonal | 0.84 | 0.0000 | -1.351 | — |
| I4/mcm (No. 140) | tetragonal | 0.74 | 0.0000 | -4.128 | 5.76 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 6.10 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.76 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 6.13 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.92 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.90 |
Applications
Where KBa4Bi3O is used.
Frequently Asked Questions
Common questions about KBa4Bi3O, answered from cross-validated data.
What is KBa4Bi3O?
KBa4Bi3O is a thermodynamically stable semiconducting quaternary oxide containing potassium, barium, bismuth, and oxygen.
What is KBa4Bi3O used for?
What is the band gap of KBa4Bi3O?
Is KBa4Bi3O a metal, semiconductor, or insulator?
Is KBa4Bi3O thermodynamically stable?
What is the crystal structure of KBa4Bi3O?
How many polymorphs of KBa4Bi3O are known?
What elements does KBa4Bi3O contain?
Where does the data for KBa4Bi3O come from?
How It Compares
As a unique quaternary oxide, KBa4Bi3O serves as a distinct representative of complex bismuth-based materials. Without direct structural siblings in this specific class, it stands as a standalone example of how alkali and alkaline earth metals can stabilize bismuth-oxygen frameworks to produce semiconducting properties.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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