K2Mo2O7
K2Mo2O7 is a stable, insulating potassium molybdenum oxide used in inorganic materials research.
About K2Mo2O7
K2Mo2O7 is a potassium-based molybdenum oxide that exists as a thermodynamically stable phase. Its electronic character is defined by a wide band gap, classifying it as an insulating material within the broader family of alkali metal molybdates.
Because it sits on the convex hull, this compound is highly stable, making it a reliable subject for structural studies. It is frequently investigated for its role in solid-state chemistry and its potential utility in specialized optical or catalytic applications.
Key Properties
Cross-validated computational properties for K2Mo2O7, aggregated across 5 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 K2Mo2O7. 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 K2Mo2O7, 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. |
|---|---|---|---|---|---|
| — | — | 3.50 | 0.0000 | -2.306 | — |
| P-1 (No. 2) | triclinic | 3.41 | 0.0000 | -7.467 | 3.63 |
| P-1 (No. 2) | triclinic | 3.37 | 0.0000 | -2.280 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.36 |
| P-1 (No. 2) | triclinic | — | — | — | 3.74 |
| P-1 (No. 2) | triclinic | — | — | — | 3.65 |
| P-1 (No. 2) | triclinic | — | — | — | 3.46 |
Synthesis Routes
Literature-extracted synthesis procedures targeting K2Mo2O7.
Applications
Where K2Mo2O7 is used.
Frequently Asked Questions
Common questions about K2Mo2O7, answered from cross-validated data.
What is K2Mo2O7?
K2Mo2O7 is a stable, insulating potassium molybdenum oxide used in inorganic materials research.
What is K2Mo2O7 used for?
What is the band gap of K2Mo2O7?
Is K2Mo2O7 a metal, semiconductor, or insulator?
Is K2Mo2O7 thermodynamically stable?
What is the crystal structure of K2Mo2O7?
What is the density of K2Mo2O7?
How many polymorphs of K2Mo2O7 are known?
How is K2Mo2O7 synthesized?
What elements does K2Mo2O7 contain?
Where does the data for K2Mo2O7 come from?
How It Compares
As a stable member of the alkali molybdate family, K2Mo2O7 serves as a fundamental reference point for understanding the structural diversity of molybdenum-oxygen frameworks. Its stability and insulating nature distinguish it as a robust candidate for exploring complex oxide phase diagrams.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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