KMoO4
KMoO4 is a semiconducting potassium-molybdenum oxide that exists in a metastable state.
About KMoO4
KMoO4 is a complex inorganic compound composed of potassium, molybdenum, and oxygen. As a semiconducting material, it represents a specific arrangement of these elements that has been documented across multiple structural databases, reflecting its interest in materials science research. The compound is characterized by its position above the thermodynamic stability hull, suggesting it is a metastable phase. This status often makes it a subject of study for researchers investigating synthesis pathways and the structural evolution of molybdates.
Key Properties
Cross-validated computational properties for KMoO4, 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 KMoO4. 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 KMoO4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.67 | 0.1653 | -7.092 | 3.18 |
| P-1 (No. 2) | triclinic | 0.99 | 0.1992 | -1.892 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.26 |
| P-1 (No. 2) | triclinic | — | — | — | 3.51 |
| P-1 (No. 2) | triclinic | — | — | — | 3.18 |
Frequently Asked Questions
Common questions about KMoO4, answered from cross-validated data.
What is KMoO4?
KMoO4 is a semiconducting potassium-molybdenum oxide that exists in a metastable state.
What is the band gap of KMoO4?
Is KMoO4 a metal, semiconductor, or insulator?
Is KMoO4 thermodynamically stable?
What is the crystal structure of KMoO4?
What is the density of KMoO4?
How many polymorphs of KMoO4 are known?
What elements does KMoO4 contain?
Where does the data for KMoO4 come from?
How It Compares
As an unclassified compound, KMoO4 occupies a unique position in the landscape of ternary oxides. Without direct structural siblings in its immediate class, it serves as a distinct example of how molybdenum and potassium can coordinate with oxygen to form semiconducting frameworks that deviate from standard ground-state configurations.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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