Ca2Sb2O5
Ca2Sb2O5 is a semiconducting ternary oxide of calcium and antimony that is primarily studied for its structural characteristics in solid-state research.
About Ca2Sb2O5
Ca2Sb2O5 is a complex oxide composed of calcium, antimony, and oxygen. As a semiconducting material, it represents a specific stoichiometry within the broader landscape of ternary oxides, characterized by its distinct structural arrangements observed across multiple databases. Its electronic properties make it a subject of interest for fundamental studies in solid-state chemistry.
While this compound is identified as being above the thermodynamic hull, suggesting potential challenges in synthesis or long-term stability, its existence in multiple reported structures highlights its relevance in computational materials science. It serves as a model for investigating the interplay between calcium and antimony in oxide frameworks.
Key Properties
Cross-validated computational properties for Ca2Sb2O5, 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 Ca2Sb2O5. 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 Ca2Sb2O5, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 1.82 | 0.1479 | -2.139 | — |
| Pbam (No. 55) | orthorhombic | 1.55 | 0.1562 | -6.446 | 4.76 |
| — | — | 0.00 | 0.3141 | -2.036 | — |
| — | — | 0.00 | 0.5225 | -1.828 | — |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.76 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.02 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.87 |
Frequently Asked Questions
Common questions about Ca2Sb2O5, answered from cross-validated data.
What is Ca2Sb2O5?
Ca2Sb2O5 is a semiconducting ternary oxide of calcium and antimony that is primarily studied for its structural characteristics in solid-state research.
What is the band gap of Ca2Sb2O5?
Is Ca2Sb2O5 a metal, semiconductor, or insulator?
Is Ca2Sb2O5 thermodynamically stable?
What is the crystal structure of Ca2Sb2O5?
How many polymorphs of Ca2Sb2O5 are known?
What elements does Ca2Sb2O5 contain?
Where does the data for Ca2Sb2O5 come from?
How It Compares
As a unique ternary oxide, Ca2Sb2O5 occupies a specialized niche in materials research where the structural flexibility of the calcium-antimony-oxygen system is explored to understand phase stability and electronic behavior.
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.
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