KCr3O8
KCr3O8 is a stable, semiconducting inorganic compound containing potassium, chromium, and oxygen.
About KCr3O8
KCr3O8 is a complex inorganic compound composed of potassium, chromium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that has been characterized across multiple independent databases.
This material exhibits semiconducting electronic properties, making it an interesting candidate for research into functional oxides. Its stability and well-documented structural diversity suggest potential utility in applications where reliable, long-term performance of chromium-based systems is required.
Key Properties
Cross-validated computational properties for KCr3O8, 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 KCr3O8. 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 KCr3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.90 | 0.0000 | -7.749 | 3.04 |
| C2/m (No. 12) | monoclinic | 0.36 | 0.0000 | -2.060 | — |
| C2/m (No. 12) | monoclinic | 0.36 | 0.0009 | -2.059 | — |
| C2/m (No. 12) | monoclinic | 0.36 | 0.0011 | -2.059 | — |
| — | — | 1.79 | 0.4492 | -1.938 | — |
| C2/m (No. 12) | monoclinic | — | — | — | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.00 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.01 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.05 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.78 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.87 |
Applications
Where KCr3O8 is used.
Frequently Asked Questions
Common questions about KCr3O8, answered from cross-validated data.
What is KCr3O8?
KCr3O8 is a stable, semiconducting inorganic compound containing potassium, chromium, and oxygen.
What is KCr3O8 used for?
What is the band gap of KCr3O8?
Is KCr3O8 a metal, semiconductor, or insulator?
Is KCr3O8 thermodynamically stable?
What is the crystal structure of KCr3O8?
What is the density of KCr3O8?
How many polymorphs of KCr3O8 are known?
What elements does KCr3O8 contain?
Where does the data for KCr3O8 come from?
How It Compares
As a distinct inorganic oxide, KCr3O8 occupies a unique position in materials research. While it lacks direct structural siblings in this specific classification, its presence on the convex hull distinguishes it as a highly stable member among complex chromium-based oxides, offering a reliable benchmark for studying semiconducting behavior in ternary metal-oxygen systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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