Ca2FeMoO6
Ca2FeMoO6 is a semiconducting oxide compound that is considered synthesizable due to its favorable thermodynamic stability.
About Ca2FeMoO6
Ca2FeMoO6 is a complex oxide containing calcium, iron, molybdenum, and oxygen. It exhibits semiconducting electronic behavior and is positioned near the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis and characterization in materials research.
As a member of the double perovskite-related family of oxides, this compound is significant for its potential in functional material design. Its specific electronic structure makes it a subject of interest for researchers exploring new semiconducting materials for specialized technological applications.
Key Properties
Cross-validated computational properties for Ca2FeMoO6, 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 Ca2FeMoO6. 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 Ca2FeMoO6, 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 | 1.27 | 0.0040 | -7.850 | 4.55 |
| — | — | 0.00 | 0.0410 | -2.579 | — |
| — | — | 0.00 | 0.1202 | -2.500 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.73 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2FeMoO6.
Applications
Where Ca2FeMoO6 is used.
Frequently Asked Questions
Common questions about Ca2FeMoO6, answered from cross-validated data.
What is Ca2FeMoO6?
Ca2FeMoO6 is a semiconducting oxide compound that is considered synthesizable due to its favorable thermodynamic stability.
What is Ca2FeMoO6 used for?
What is the band gap of Ca2FeMoO6?
Is Ca2FeMoO6 a metal, semiconductor, or insulator?
Is Ca2FeMoO6 thermodynamically stable?
What is the crystal structure of Ca2FeMoO6?
What is the density of Ca2FeMoO6?
How many polymorphs of Ca2FeMoO6 are known?
How is Ca2FeMoO6 synthesized?
What elements does Ca2FeMoO6 contain?
Where does the data for Ca2FeMoO6 come from?
How It Compares
As a unique oxide within its structural class, Ca2FeMoO6 serves as a critical reference point for understanding how the integration of iron and molybdenum into a calcium-based lattice influences semiconducting properties. It represents a distinct compositional space that bridges the gap between simple binary oxides and more complex transition metal-based functional materials.
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)
- 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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