K3CrO4
K3CrO4 is a semiconducting potassium chromate compound that is considered a promising candidate for experimental synthesis due to its thermodynamic stability.
About K3CrO4
K3CrO4 is a potassium-based chromate compound characterized by its semiconducting electronic nature. Its structural properties have been documented across multiple databases, reflecting significant interest in its atomic configuration and potential chemical behavior. As a near-hull material, it is considered thermodynamically stable enough to be a viable candidate for laboratory synthesis. This stability makes it an intriguing subject for researchers investigating the complex coordination chemistry of chromium-oxygen frameworks.
Key Properties
Cross-validated computational properties for K3CrO4, 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 K3CrO4. 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 K3CrO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.24 | 0.0000 | -1.904 | — |
| I-42m (No. 121) | tetragonal | 0.00 | 0.0000 | -2.010 | — |
| I-42m (No. 121) | tetragonal | 0.00 | 0.0002 | -2.010 | — |
| I-42m (No. 121) | tetragonal | 1.28 | 0.0141 | -6.033 | 2.41 |
| — | — | 1.38 | 0.0220 | -1.882 | — |
| I-42m (No. 121) | tetragonal | — | — | — | 2.41 |
| I-42m (No. 121) | tetragonal | — | — | — | 2.54 |
| I-42m (No. 121) | tetragonal | — | — | — | 2.46 |
Applications
Where K3CrO4 is used.
Frequently Asked Questions
Common questions about K3CrO4, answered from cross-validated data.
What is K3CrO4?
K3CrO4 is a semiconducting potassium chromate compound that is considered a promising candidate for experimental synthesis due to its thermodynamic stability.
What is K3CrO4 used for?
What is the band gap of K3CrO4?
Is K3CrO4 a metal, semiconductor, or insulator?
Is K3CrO4 thermodynamically stable?
What is the crystal structure of K3CrO4?
How many polymorphs of K3CrO4 are known?
What elements does K3CrO4 contain?
Where does the data for K3CrO4 come from?
How It Compares
As a specialized chromate, K3CrO4 occupies a unique position within the broader landscape of potassium-transition metal oxides. Without direct structural siblings in this specific class, it serves as an important reference point for understanding how chromium oxidation states influence the electronic and thermodynamic properties of alkali-metal oxides.
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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