CaMoO4
Powellite · Calcium molybdate
CaMoO4 is a stable, insulating calcium molybdate mineral widely studied for its optical and dielectric properties.
About Powellite
CaMoO4 is a naturally occurring mineral known as powellite, characterized by its robust thermodynamic stability as a member of the molybdate family. It functions as a wide-gap insulator, making it a subject of significant interest for researchers exploring dielectric materials and solid-state chemistry.
Because of its structural integrity and insulating nature, this compound is frequently investigated for its potential in advanced optical devices and scintillation technology. Its well-documented structural diversity across multiple databases underscores its importance as a reliable material for fundamental materials science studies.
Key Properties
Cross-validated computational properties for Powellite, 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 CaMoO4. 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 CaMoO4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 3.50 | 0.0000 | -8.080 | 4.27 |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0000 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0001 | -2.790 | — |
| I41/a (No. 88) | tetragonal | 3.32 | 0.0001 | -2.790 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaMoO4.
Applications
Where Powellite is used.
Patent Landscape
1 patent reference CaMoO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4278644 | Process for partitioning Mo and W from a mixed CaMoO.sub.4 -CaWO.sub.4 precipitate | — | — |
Frequently Asked Questions
Common questions about Powellite, answered from cross-validated data.
What is CaMoO4?
CaMoO4 is a stable, insulating calcium molybdate mineral widely studied for its optical and dielectric properties.
What is CaMoO4 used for?
What is the band gap of CaMoO4?
Is CaMoO4 a metal, semiconductor, or insulator?
Is CaMoO4 thermodynamically stable?
What is the crystal structure of CaMoO4?
What is the density of CaMoO4?
How many polymorphs of CaMoO4 are known?
How is CaMoO4 synthesized?
What elements does CaMoO4 contain?
Where does the data for CaMoO4 come from?
How It Compares
As a thermodynamically stable oxide, CaMoO4 serves as a benchmark material within the molybdate class, representing a highly reliable and well-characterized structure that provides a foundational reference point for the study of related complex metal oxides.
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)
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