CaBiO3
CaBiO3 is a thermodynamically stable, semiconducting oxide material characterized by its structural robustness and diverse reported configurations.
About CaBiO3
CaBiO3 is a complex oxide composed of calcium, bismuth, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that is well-supported in materials databases with numerous reported configurations.
This compound exhibits semiconducting electronic character, making it a subject of interest for researchers investigating oxide-based electronics. Its stability and structural diversity provide a foundation for exploring functional properties in various solid-state applications.
Key Properties
Cross-validated computational properties for CaBiO3, 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 CaBiO3. 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 CaBiO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.57 | 0.0000 | -2.130 | — |
| P21/c (No. 14) | monoclinic | 0.67 | 0.0000 | -6.412 | 6.83 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.031 | — |
| R-3 (No. 148) | trigonal | 0.10 | 0.0146 | -2.016 | — |
| R-3 (No. 148) | trigonal | 0.17 | 0.0208 | -6.391 | 6.30 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0253 | -6.387 | 6.82 |
| — | — | 0.00 | 0.0359 | -2.094 | — |
| — | — | 0.23 | 0.0421 | -2.088 | — |
| — | — | 0.67 | 0.0500 | -2.080 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0996 | -6.313 | 6.42 |
| — | — | 0.00 | 0.1114 | -2.019 | — |
| — | — | 0.00 | 0.2188 | -1.912 | — |
Applications
Where CaBiO3 is used.
Frequently Asked Questions
Common questions about CaBiO3, answered from cross-validated data.
What is CaBiO3?
CaBiO3 is a thermodynamically stable, semiconducting oxide material characterized by its structural robustness and diverse reported configurations.
What is CaBiO3 used for?
What is the band gap of CaBiO3?
Is CaBiO3 a metal, semiconductor, or insulator?
Is CaBiO3 thermodynamically stable?
What is the crystal structure of CaBiO3?
What is the density of CaBiO3?
How many polymorphs of CaBiO3 are known?
What elements does CaBiO3 contain?
Where does the data for CaBiO3 come from?
How It Compares
As a distinct oxide phase, CaBiO3 serves as an important reference point within the broader landscape of calcium-bismuth-oxygen materials, providing a stable baseline for understanding the structural and electronic behavior of similar perovskite-related systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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