Ca4Bi6O13
Ca4Bi6O13 is a thermodynamically stable, semiconducting oxide composed of calcium, bismuth, and oxygen.
About Ca4Bi6O13
Ca4Bi6O13 is a complex oxide composed of calcium, bismuth, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is well-supported by existing structural data. Its electronic character is defined as semiconducting, making it an interesting subject for studies involving electronic transport and oxide-based functional materials. The compound is characterized by a significant degree of structural diversity, as evidenced by multiple reported configurations across various databases. This structural richness suggests a versatile framework that may be tuned for specific physical properties through compositional or structural modifications. It serves as a valuable entry point for researchers investigating the interplay between heavy metal cations and alkaline earth metals in oxide lattices.
Key Properties
Cross-validated computational properties for Ca4Bi6O13, 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 Ca4Bi6O13. 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 Ca4Bi6O13, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 2.17 | 0.0000 | -21.864 | 7.20 |
| Amm2 (No. 38) | orthorhombic | 1.74 | 0.0000 | -2.042 | — |
| Cm (No. 8) | monoclinic | 1.72 | 0.0028 | -6.399 | 6.98 |
| Pm (No. 6) | monoclinic | 1.70 | 0.0031 | -6.399 | 6.95 |
| P1 (No. 1) | triclinic | 1.14 | 0.1255 | -6.276 | 6.64 |
| P1 (No. 1) | triclinic | — | — | — | 6.64 |
| P1 (No. 1) | triclinic | — | — | — | 7.00 |
| P1 (No. 1) | triclinic | — | — | — | 6.81 |
| Pm (No. 6) | monoclinic | — | — | — | 7.34 |
| Pm (No. 6) | monoclinic | — | — | — | 7.11 |
| Pm (No. 6) | monoclinic | — | — | — | 6.95 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca4Bi6O13.
Applications
Where Ca4Bi6O13 is used.
Frequently Asked Questions
Common questions about Ca4Bi6O13, answered from cross-validated data.
What is Ca4Bi6O13?
Ca4Bi6O13 is a thermodynamically stable, semiconducting oxide composed of calcium, bismuth, and oxygen.
What is Ca4Bi6O13 used for?
What is the band gap of Ca4Bi6O13?
Is Ca4Bi6O13 a metal, semiconductor, or insulator?
Is Ca4Bi6O13 thermodynamically stable?
What is the crystal structure of Ca4Bi6O13?
What is the density of Ca4Bi6O13?
How many polymorphs of Ca4Bi6O13 are known?
How is Ca4Bi6O13 synthesized?
What elements does Ca4Bi6O13 contain?
Where does the data for Ca4Bi6O13 come from?
How It Compares
As a distinct oxide phase, Ca4Bi6O13 occupies a unique position in the landscape of calcium-bismuth-oxygen compounds. Unlike more common binary or simple ternary oxides, this material demonstrates the complex stoichiometry possible within this ternary system, serving as a stable reference point for understanding how bismuth and calcium interact to form semiconducting networks.
Data sources & attribution
- 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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