Ba2Bi2O5
Ba2Bi2O5 is a thermodynamically stable semiconducting oxide used in materials research.
About Ba2Bi2O5
Ba2Bi2O5 is a thermodynamically stable oxide that occupies a position on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic properties that make it a subject of interest for researchers investigating complex bismuth-based ceramics. The compound has been well-documented across multiple crystallographic databases, reflecting its status as a reliable phase in materials science studies. Its stable nature provides a solid foundation for exploring its behavior under various chemical environments, bridging the gap between fundamental structural chemistry and practical electronic applications.
Key Properties
Cross-validated computational properties for Ba2Bi2O5, aggregated across 5 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 Ba2Bi2O5. 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 Ba2Bi2O5, 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. |
|---|---|---|---|---|---|
| — | — | 2.33 | 0.0000 | -2.155 | — |
| P21/c (No. 14) | monoclinic | 2.01 | 0.0000 | -6.328 | 7.52 |
| P21/c (No. 14) | monoclinic | 1.99 | 0.0000 | -2.094 | — |
| — | — | 1.96 | 0.0228 | -2.132 | — |
| — | — | 0.00 | 0.0927 | -2.062 | — |
| — | — | 1.60 | 0.2851 | -1.870 | — |
| — | — | 0.00 | 0.6700 | -1.485 | — |
| P21/c (No. 14) | monoclinic | — | — | — | — |
| — | — | — | — | — | 5.82 |
Applications
Where Ba2Bi2O5 is used.
Frequently Asked Questions
Common questions about Ba2Bi2O5, answered from cross-validated data.
What is Ba2Bi2O5?
Ba2Bi2O5 is a thermodynamically stable semiconducting oxide used in materials research.
What is Ba2Bi2O5 used for?
What is the band gap of Ba2Bi2O5?
Is Ba2Bi2O5 a metal, semiconductor, or insulator?
Is Ba2Bi2O5 thermodynamically stable?
What is the crystal structure of Ba2Bi2O5?
What is the density of Ba2Bi2O5?
How many polymorphs of Ba2Bi2O5 are known?
What elements does Ba2Bi2O5 contain?
Where does the data for Ba2Bi2O5 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, Ba2Bi2O5 serves as a foundational reference point for bismuth-barium-oxygen systems. While it exists as a distinct phase, its stability profile allows it to function as a benchmark for comparing the electronic and structural evolution of related complex oxides within this chemical family.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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