KBiO3
KBiO3 is a thermodynamically stable semiconducting oxide composed of potassium, bismuth, and oxygen.
About KBiO3
KBiO3 is a semiconducting oxide that sits firmly on the convex hull, indicating it is a thermodynamically stable phase. Its composition of potassium, bismuth, and oxygen positions it as a subject of interest for researchers investigating complex oxide systems with stable structural frameworks. The material has been documented with multiple distinct structural configurations across major databases, reflecting its versatility in solid-state chemistry. This structural diversity makes it a compelling candidate for studies focused on electronic properties and phase stability. As a stable semiconductor, it offers a reliable platform for exploring the interplay between heavy metal cations and oxygen coordination in crystalline lattices.
Key Properties
Cross-validated computational properties for KBiO3, 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 KBiO3. 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 KBiO3, 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. |
|---|---|---|---|---|---|
| Pn-3 (No. 201) | cubic | 0.49 | 0.0000 | -5.546 | 5.78 |
| — | — | 1.50 | 0.0000 | -1.450 | — |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0095 | -5.536 | 5.75 |
| — | — | 0.96 | 0.0266 | -1.424 | — |
| P1 (No. 1) | triclinic | 0.19 | 0.0309 | -5.515 | 5.51 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0423 | -1.233 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0929 | -5.453 | 6.25 |
| — | — | 0.27 | 0.0979 | -1.352 | — |
| — | — | 0.28 | 0.0993 | -1.351 | — |
| — | — | 0.00 | 0.1105 | -1.340 | — |
| — | — | 0.00 | 0.1136 | -1.337 | — |
| — | — | 0.00 | 0.1168 | -1.333 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting KBiO3.
Applications
Where KBiO3 is used.
Frequently Asked Questions
Common questions about KBiO3, answered from cross-validated data.
What is KBiO3?
KBiO3 is a thermodynamically stable semiconducting oxide composed of potassium, bismuth, and oxygen.
What is KBiO3 used for?
What is the band gap of KBiO3?
Is KBiO3 a metal, semiconductor, or insulator?
Is KBiO3 thermodynamically stable?
What is the crystal structure of KBiO3?
What is the density of KBiO3?
How many polymorphs of KBiO3 are known?
How is KBiO3 synthesized?
What elements does KBiO3 contain?
Where does the data for KBiO3 come from?
How It Compares
As a stable semiconducting oxide, KBiO3 represents a distinct entry in the landscape of bismuth-based compounds. While it lacks direct structural siblings in this specific context, it serves as a foundational example of how alkali metals can stabilize bismuth-oxygen frameworks to achieve thermodynamic equilibrium.
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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