Ca2Sb2O7
Ca2Sb2O7 is a stable semiconducting oxide material characterized by its structural diversity and defined chemical composition.
About Ca2Sb2O7
Ca2Sb2O7 is a complex oxide composed of calcium, antimony, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, supported by a significant body of structural data across multiple databases. Its electronic character is defined as semiconducting, making it a subject of interest for fundamental studies in solid-state chemistry and materials design. The compound's structural versatility is evidenced by the variety of reported configurations, which allow for nuanced investigations into its physical properties and potential functional applications. By maintaining stability under standard conditions, it serves as a reliable candidate for researchers exploring the intersection of semiconducting oxides and structural complexity.
Key Properties
Cross-validated computational properties for Ca2Sb2O7, 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 Ca2Sb2O7. 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 Ca2Sb2O7, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.91 | 0.0000 | -2.325 | — |
| Imma (No. 74) | orthorhombic | 1.74 | 0.0000 | -6.859 | 5.16 |
| — | — | 2.12 | 0.0017 | -2.429 | — |
| — | — | 2.22 | 0.0019 | -2.429 | — |
| — | — | 0.00 | 0.0281 | -2.402 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0293 | -6.829 | 5.25 |
| — | — | 0.00 | 0.1460 | -2.285 | — |
| Fd-3m (No. 227) | cubic | 0.26 | 0.4385 | -1.887 | — |
| Fd-3m (No. 227) | cubic | 0.19 | 0.4429 | -6.416 | 5.16 |
| — | — | 0.54 | 0.4445 | -1.986 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 5.42 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.36 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2Sb2O7.
Applications
Where Ca2Sb2O7 is used.
Frequently Asked Questions
Common questions about Ca2Sb2O7, answered from cross-validated data.
What is Ca2Sb2O7?
Ca2Sb2O7 is a stable semiconducting oxide material characterized by its structural diversity and defined chemical composition.
What is Ca2Sb2O7 used for?
What is the band gap of Ca2Sb2O7?
Is Ca2Sb2O7 a metal, semiconductor, or insulator?
Is Ca2Sb2O7 thermodynamically stable?
What is the crystal structure of Ca2Sb2O7?
What is the density of Ca2Sb2O7?
How many polymorphs of Ca2Sb2O7 are known?
How is Ca2Sb2O7 synthesized?
What elements does Ca2Sb2O7 contain?
Where does the data for Ca2Sb2O7 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, Ca2Sb2O7 occupies a distinct position in the landscape of calcium-antimony-oxygen compounds. It serves as a benchmark for stability within its chemical family, providing a foundational reference point for understanding how stoichiometry and structural arrangement influence the electronic behavior of complex oxides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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