KCrO2
KCrO2 is a stable, wide-band-gap insulating oxide composed of potassium, chromium, and oxygen.
About KCrO2
KCrO2 is a crystalline oxide compound composed of potassium, chromium, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, drawing significant interest for its structural reliability and potential for specialized electronic applications.
Characterized as a wide-band-gap insulator, this compound exhibits electronic properties typical of stable oxides that resist electrical conduction. Its presence across multiple structural databases underscores its importance as a well-documented subject for researchers investigating the interplay between metal-oxygen bonding and insulating behavior in complex inorganic systems.
Key Properties
Cross-validated computational properties for KCrO2, 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 KCrO2. 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 KCrO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.90 | 0.0000 | -2.172 | — |
| P63/mmc (No. 194) | hexagonal | 1.71 | 0.0000 | -7.289 | 4.25 |
| P63/mmc (No. 194) | hexagonal | 1.24 | 0.0000 | -1.986 | — |
| R-3m (No. 166) | trigonal | 1.20 | 0.0007 | -1.985 | — |
| R-3m (No. 166) | trigonal | 3.02 | 0.0014 | -7.287 | 4.24 |
| — | — | 2.91 | 0.0023 | -2.169 | — |
| — | — | 0.84 | 0.1999 | -1.972 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.2784 | -1.707 | — |
| P6/mmm (No. 191) | hexagonal | 0.60 | 0.9938 | -6.295 | 1.44 |
| R-3m (No. 166) | trigonal | — | — | — | 4.27 |
| R-3m (No. 166) | trigonal | — | — | — | 4.23 |
| R-3m (No. 166) | trigonal | — | — | — | 4.37 |
Applications
Where KCrO2 is used.
Frequently Asked Questions
Common questions about KCrO2, answered from cross-validated data.
What is KCrO2?
KCrO2 is a stable, wide-band-gap insulating oxide composed of potassium, chromium, and oxygen.
What is KCrO2 used for?
What is the band gap of KCrO2?
Is KCrO2 a metal, semiconductor, or insulator?
Is KCrO2 thermodynamically stable?
What is the crystal structure of KCrO2?
How many polymorphs of KCrO2 are known?
What elements does KCrO2 contain?
Where does the data for KCrO2 come from?
How It Compares
As a thermodynamically stable oxide, KCrO2 serves as a foundational reference point for understanding the structural and electronic landscape of potassium-chromium-oxygen systems, representing a robust baseline for studies in this chemical class.
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)
- 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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