CaSbO3
CaSbO3 is a thermodynamically stable semiconducting oxide composed of calcium, antimony, and oxygen.
About CaSbO3
CaSbO3 is a complex oxide featuring calcium and antimony. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character as a semiconductor makes it an intriguing candidate for functional material development where charge transport properties are critical. The compound is well-documented in structural databases, reflecting significant interest in its atomic configuration. Its stability suggests potential for integration into various solid-state systems where long-term reliability is required. Researchers continue to examine its properties to better understand the interplay between its constituent elements and its semiconducting nature.
Key Properties
Cross-validated computational properties for CaSbO3, 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 CaSbO3. 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 CaSbO3, 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/m (No. 11) | monoclinic | 0.00 | 0.0918 | -2.216 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1108 | -6.633 | 5.04 |
| — | — | 0.00 | 0.1187 | -2.276 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1191 | -6.624 | 5.09 |
| — | — | 0.21 | 0.1481 | -2.246 | — |
| — | — | 0.00 | 0.1572 | -2.237 | — |
| — | — | 0.00 | 0.2477 | -2.147 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3124 | -1.996 | — |
| — | — | 0.00 | 0.3127 | -2.082 | — |
| — | — | 0.00 | 1.4474 | -0.947 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 5.04 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.38 |
Applications
Where CaSbO3 is used.
Frequently Asked Questions
Common questions about CaSbO3, answered from cross-validated data.
What is CaSbO3?
CaSbO3 is a thermodynamically stable semiconducting oxide composed of calcium, antimony, and oxygen.
What is CaSbO3 used for?
What is the band gap of CaSbO3?
Is CaSbO3 a metal, semiconductor, or insulator?
Is CaSbO3 thermodynamically stable?
What is the crystal structure of CaSbO3?
How many polymorphs of CaSbO3 are known?
What elements does CaSbO3 contain?
Where does the data for CaSbO3 come from?
How It Compares
As a thermodynamically stable oxide, CaSbO3 occupies a unique position in the landscape of calcium-antimony-oxygen compounds. While many complex oxides require specific synthesis routes to achieve stability, this material represents a naturally favored phase that serves as a benchmark for investigating the electronic behavior of ternary oxides within this chemical family.
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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