Ba2BiSbO6
Ba2BiSbO6 is a thermodynamically stable semiconducting quaternary oxide used in materials science research.
About Ba2BiSbO6
Ba2BiSbO6 is a complex oxide featuring a stable arrangement of barium, bismuth, antimony, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline material of interest for fundamental solid-state research. Its electronic character as a semiconductor suggests potential utility in functional device architectures where controlled charge transport is required. The material is well-documented in structural databases, reflecting its significance in the study of mixed-metal oxide systems. Its composition allows for diverse structural configurations, making it a subject of interest for those investigating the interplay between heavy metal cations and oxygen coordination environments.
Key Properties
Cross-validated computational properties for Ba2BiSbO6, 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 Ba2BiSbO6. 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 Ba2BiSbO6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.70 | 0.0000 | -6.607 | 7.17 |
| Fm-3m (No. 225) | cubic | 1.65 | 0.0000 | -2.239 | — |
| R-3 (No. 148) | trigonal | 1.77 | 0.0001 | -6.607 | 7.17 |
| — | — | 1.87 | 0.0025 | -2.285 | — |
| — | — | 2.09 | 0.0027 | -2.285 | — |
| C2/m (No. 12) | monoclinic | 2.03 | 0.0043 | -2.234 | — |
| R-3 (No. 148) | trigonal | 2.08 | 0.0045 | -2.234 | — |
| Pn-3 (No. 201) | cubic | 1.72 | 0.0082 | -6.599 | 7.15 |
| Fm-3m (No. 225) | cubic | 1.66 | 0.0088 | -6.599 | 7.14 |
| — | — | 1.86 | 0.0100 | -2.278 | — |
| — | — | 1.88 | 0.0104 | -2.277 | — |
| — | — | 1.87 | 0.0133 | -2.274 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2BiSbO6.
Applications
Where Ba2BiSbO6 is used.
Frequently Asked Questions
Common questions about Ba2BiSbO6, answered from cross-validated data.
What is Ba2BiSbO6?
Ba2BiSbO6 is a thermodynamically stable semiconducting quaternary oxide used in materials science research.
What is Ba2BiSbO6 used for?
What is the band gap of Ba2BiSbO6?
Is Ba2BiSbO6 a metal, semiconductor, or insulator?
Is Ba2BiSbO6 thermodynamically stable?
What is the crystal structure of Ba2BiSbO6?
What is the density of Ba2BiSbO6?
How many polymorphs of Ba2BiSbO6 are known?
How is Ba2BiSbO6 synthesized?
What elements does Ba2BiSbO6 contain?
Where does the data for Ba2BiSbO6 come from?
How It Compares
As a distinct quaternary oxide, Ba2BiSbO6 serves as a primary example of stable complex perovskite-related structures. Without direct structural siblings in this specific grouping, it stands as a unique reference point for understanding how the integration of bismuth and antimony influences the semiconducting properties of barium-based oxide frameworks.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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