Ca2FeSbO6
Ca2FeSbO6 is a stable, semiconducting complex oxide used in advanced materials research.
About Ca2FeSbO6
Ca2FeSbO6 is a complex oxide characterized by its semiconducting electronic nature. As a thermodynamically stable material located on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions.
This compound is of significant interest for researchers exploring functional oxides with tunable electronic properties. Its specific composition allows for unique interactions between the iron and antimony centers, making it a valuable subject for studies in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Ca2FeSbO6, aggregated across 2 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 Ca2FeSbO6. 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 Ca2FeSbO6, 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. |
|---|---|---|---|---|---|
| — | — | 2.05 | 0.0000 | -2.435 | — |
| P21/c (No. 14) | monoclinic | 1.48 | 0.0000 | -7.175 | 4.86 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0201 | -2.277 | — |
| — | — | 1.20 | 0.0254 | -2.410 | — |
| P21/m (No. 11) | monoclinic | 1.50 | 0.0269 | -7.149 | 4.84 |
| — | — | 1.72 | 0.0395 | -2.396 | — |
| — | — | 1.70 | 0.1123 | -2.323 | — |
| — | — | 1.80 | 0.1134 | -2.322 | — |
| — | — | 1.39 | 0.2202 | -2.215 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2FeSbO6.
Applications
Where Ca2FeSbO6 is used.
Frequently Asked Questions
Common questions about Ca2FeSbO6, answered from cross-validated data.
What is Ca2FeSbO6?
Ca2FeSbO6 is a stable, semiconducting complex oxide used in advanced materials research.
What is Ca2FeSbO6 used for?
What is the band gap of Ca2FeSbO6?
Is Ca2FeSbO6 a metal, semiconductor, or insulator?
Is Ca2FeSbO6 thermodynamically stable?
What is the crystal structure of Ca2FeSbO6?
What is the density of Ca2FeSbO6?
How many polymorphs of Ca2FeSbO6 are known?
How is Ca2FeSbO6 synthesized?
What elements does Ca2FeSbO6 contain?
Where does the data for Ca2FeSbO6 come from?
How It Compares
As a distinct oxide phase, Ca2FeSbO6 serves as a foundational example of this specific complex stoichiometry, providing a stable benchmark for exploring how the integration of iron and antimony within a calcium-based framework influences semiconducting behavior.
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)
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