KScO2
KScO2 is a thermodynamically stable, wide-band-gap insulating oxide containing potassium, scandium, and oxygen.
About KScO2
KScO2 is a stable ternary oxide composed of potassium, scandium, and oxygen. As a wide-band-gap insulator, it exhibits electronic characteristics typical of highly stable ionic compounds that occupy a position on the convex hull of thermodynamic stability.
This material is of interest to researchers investigating the structural diversity of scandium-based oxides. With multiple reported structures across major databases, it serves as a foundational subject for understanding phase stability and coordination chemistry in complex oxide systems.
Key Properties
Cross-validated computational properties for KScO2, 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 KScO2. 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 KScO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.93 | 0.0000 | -2.966 | — |
| R-3m (No. 166) | trigonal | 3.68 | 0.0000 | -3.034 | — |
| R-3m (No. 166) | trigonal | 3.62 | 0.0000 | -7.433 | 3.51 |
| — | — | 4.05 | 0.0008 | -2.966 | — |
| — | — | 3.91 | 0.0010 | -2.965 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 1.07 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.22 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.54 |
Applications
Where KScO2 is used.
Frequently Asked Questions
Common questions about KScO2, answered from cross-validated data.
What is KScO2?
KScO2 is a thermodynamically stable, wide-band-gap insulating oxide containing potassium, scandium, and oxygen.
What is KScO2 used for?
What is the band gap of KScO2?
Is KScO2 a metal, semiconductor, or insulator?
Is KScO2 thermodynamically stable?
What is the crystal structure of KScO2?
How many polymorphs of KScO2 are known?
What elements does KScO2 contain?
Where does the data for KScO2 come from?
How It Compares
As a distinct ternary oxide, KScO2 represents a specialized structural configuration within the broader landscape of scandium-containing ceramic materials, serving as a stable reference point for future studies in oxide chemistry.
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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