CaMoO3
CaMoO3 is a thermodynamically stable semiconducting oxide of calcium and molybdenum used in materials science research.
About CaMoO3
CaMoO3 is a thermodynamically stable ternary oxide composed of calcium, molybdenum, and oxygen. As a member of the broader class of perovskite-related oxides, it exhibits semiconducting electronic characteristics that make it a subject of interest for fundamental solid-state physics research. Its position on the convex hull indicates high thermodynamic stability, suggesting reliable phase behavior under standard conditions. The compound has been characterized across multiple structural databases, reflecting significant interest in its crystallographic arrangements. These structural variations are critical for understanding how atomic ordering influences its electronic properties, providing a foundation for potential applications in functional materials science.
Key Properties
Cross-validated computational properties for CaMoO3, aggregated across 4 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 CaMoO3. 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 CaMoO3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.11 | 0.0000 | -8.158 | 4.86 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0064 | -8.152 | 5.12 |
| P-1 (No. 2) | triclinic | 1.09 | 0.0097 | -8.149 | 4.85 |
| — | — | 0.00 | 0.0661 | -2.589 | — |
| — | — | 0.00 | 0.0821 | -2.573 | — |
| — | — | 0.00 | 0.0831 | -2.573 | — |
| — | — | 0.00 | 0.0841 | -2.571 | — |
| — | — | 0.00 | 0.0947 | -2.561 | — |
| — | — | 0.00 | 0.0986 | -2.557 | — |
| — | — | 0.00 | 0.1002 | -2.555 | — |
| — | — | 0.00 | 0.1327 | -2.523 | — |
| — | — | 0.00 | 0.1343 | -2.521 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaMoO3.
Applications
Where CaMoO3 is used.
Frequently Asked Questions
Common questions about CaMoO3, answered from cross-validated data.
What is CaMoO3?
CaMoO3 is a thermodynamically stable semiconducting oxide of calcium and molybdenum used in materials science research.
What is CaMoO3 used for?
What is the band gap of CaMoO3?
Is CaMoO3 a metal, semiconductor, or insulator?
Is CaMoO3 thermodynamically stable?
What is the crystal structure of CaMoO3?
What is the density of CaMoO3?
How many polymorphs of CaMoO3 are known?
How is CaMoO3 synthesized?
What elements does CaMoO3 contain?
Where does the data for CaMoO3 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, CaMoO3 serves as a representative example of how transition metal oxides can be tuned for specific electronic behaviors. While it exists as a distinct phase within the landscape of calcium-molybdenum-oxygen compounds, its stability and semiconducting nature position it as a valuable reference point for studying the interplay between structural geometry and charge transport in complex oxide 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)
- 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)
- 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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