KWO3
KWO3 is a thermodynamically stable, semiconducting ternary oxide composed of potassium, tungsten, and oxygen.
About KWO3
KWO3 is a semiconducting inorganic compound that sits firmly on the convex hull, indicating significant thermodynamic stability. Its structural versatility is highlighted by a substantial number of reported configurations across various databases, making it a subject of interest for fundamental materials research.
As a ternary oxide containing potassium and tungsten, this material offers unique electronic properties suitable for specialized applications. Its stable nature provides a reliable platform for investigating the interplay between its atomic arrangement and semiconducting behavior.
Key Properties
Cross-validated computational properties for KWO3, 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 KWO3. 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 KWO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -2.372 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -2.464 | — |
| — | — | 0.00 | 0.0000 | -2.372 | — |
| — | — | 0.00 | 0.0003 | -2.372 | — |
| — | — | 0.00 | 0.0004 | -2.372 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0677 | -7.920 | 6.94 |
| — | — | 0.00 | 0.1590 | -2.213 | — |
| — | — | 0.00 | 0.1736 | -2.198 | — |
| — | — | 0.00 | 0.2470 | -2.125 | — |
| — | — | 1.23 | 0.4566 | -1.915 | — |
| — | — | 0.00 | 0.9409 | -1.431 | — |
| — | — | 0.00 | 3.9015 | 1.529 | — |
Applications
Where KWO3 is used.
Frequently Asked Questions
Common questions about KWO3, answered from cross-validated data.
What is KWO3?
KWO3 is a thermodynamically stable, semiconducting ternary oxide composed of potassium, tungsten, and oxygen.
What is KWO3 used for?
What is the band gap of KWO3?
Is KWO3 a metal, semiconductor, or insulator?
Is KWO3 thermodynamically stable?
What is the crystal structure of KWO3?
How many polymorphs of KWO3 are known?
What elements does KWO3 contain?
Where does the data for KWO3 come from?
How It Compares
As a distinct ternary oxide, KWO3 serves as a foundational example of stable potassium-tungsten frameworks. Without direct structural siblings, it stands as a unique reference point for understanding how alkali metal incorporation influences the electronic and thermodynamic characteristics of transition metal oxide systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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