Bi4O5
Bi4O5 is a semiconducting bismuth oxide compound that exists in a metastable state.
About Bi4O5
Bi4O5 is a bismuth-oxygen compound characterized by its semiconducting electronic nature. As a member of the bismuth oxide family, it represents a complex stoichiometry that has been the subject of investigation across multiple structural databases.
Due to its position above the thermodynamic hull, this compound is considered metastable, making it a focus for researchers studying phase stability and synthesis pathways in bismuth-based materials.
Key Properties
Cross-validated computational properties for Bi4O5, aggregated across 4 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 Bi4O5. 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 Bi4O5, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.84 | 0.1436 | -1.119 | — |
| Cc (No. 9) | monoclinic | 0.55 | 0.1501 | -5.848 | 8.86 |
| Cc (No. 9) | monoclinic | 0.36 | 0.1605 | -5.837 | 8.84 |
| — | — | 0.00 | 0.5321 | -0.833 | — |
| Cc (No. 9) | monoclinic | — | — | — | 9.42 |
| Cc (No. 9) | monoclinic | — | — | — | 8.84 |
| Cc (No. 9) | monoclinic | — | — | — | 8.86 |
| Cc (No. 9) | monoclinic | — | — | — | 9.07 |
| Cc (No. 9) | monoclinic | — | — | — | 9.30 |
| Cc (No. 9) | monoclinic | — | — | — | 9.09 |
Frequently Asked Questions
Common questions about Bi4O5, answered from cross-validated data.
What is Bi4O5?
Bi4O5 is a semiconducting bismuth oxide compound that exists in a metastable state.
What is the band gap of Bi4O5?
Is Bi4O5 a metal, semiconductor, or insulator?
Is Bi4O5 thermodynamically stable?
What is the crystal structure of Bi4O5?
How many polymorphs of Bi4O5 are known?
What elements does Bi4O5 contain?
Where does the data for Bi4O5 come from?
How It Compares
As a distinct bismuth oxide phase, Bi4O5 occupies a unique niche in the landscape of binary metal oxides. Unlike more common, highly stable oxides, it represents a specialized structural arrangement that challenges standard thermodynamic predictions, highlighting the diversity of phases possible within the bismuth-oxygen system.
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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