Bi2SeO5
Bi2SeO5 is a thermodynamically stable, semiconducting inorganic compound composed of bismuth, selenium, and oxygen.
About Bi2SeO5
Bi2SeO5 is a distinct bismuth-based inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a robust candidate for structural and functional investigations.
Its unique composition of bismuth, selenium, and oxygen positions it as an intriguing subject for materials design. The presence of multiple reported structural variations across databases underscores its complexity and the interest it generates within the scientific community.
Key Properties
Cross-validated computational properties for Bi2SeO5, 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 Bi2SeO5. 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 Bi2SeO5, 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. |
|---|---|---|---|---|---|
| Aem2 (No. 39) | orthorhombic | 2.91 | 0.0000 | -1.251 | — |
| — | — | 2.88 | 0.0000 | -1.401 | — |
| Aem2 (No. 39) | orthorhombic | 2.85 | 0.0000 | -6.082 | 7.49 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 7.53 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 7.13 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 7.30 |
| Aem2 (No. 39) | orthorhombic | — | — | — | 7.64 |
Frequently Asked Questions
Common questions about Bi2SeO5, answered from cross-validated data.
What is Bi2SeO5?
Bi2SeO5 is a thermodynamically stable, semiconducting inorganic compound composed of bismuth, selenium, and oxygen.
What is the band gap of Bi2SeO5?
Is Bi2SeO5 a metal, semiconductor, or insulator?
Is Bi2SeO5 thermodynamically stable?
What is the crystal structure of Bi2SeO5?
How many polymorphs of Bi2SeO5 are known?
What elements does Bi2SeO5 contain?
Where does the data for Bi2SeO5 come from?
How It Compares
As a stable semiconducting compound, Bi2SeO5 occupies a specialized niche within inorganic materials. While it lacks direct siblings in this specific classification, its stability and electronic profile distinguish it as a reliable building block for exploring bismuth-selenium-oxygen phase spaces.
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)
- 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)
- 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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