Bi2CO5
Bi2CO5 is a stable, semiconducting bismuth oxycarbonate compound characterized by a well-defined structure.
About Bi2CO5
Bi2CO5 is a bismuth-based oxycarbonate that exhibits semiconducting electronic characteristics. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within the bismuth-carbon-oxygen system.
The compound is notable for its structural diversity, with numerous reported configurations across major materials databases. Its stability and electronic nature make it a subject of interest for researchers investigating bismuth-containing semiconductors and functional inorganic materials.
Key Properties
Cross-validated computational properties for Bi2CO5, 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 Bi2CO5. 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 Bi2CO5, 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 (No. 5) | monoclinic | 2.35 | 0.0000 | -1.462 | — |
| Pna21 (No. 33) | orthorhombic | 2.27 | 0.0000 | -7.003 | 7.86 |
| — | — | 1.46 | 0.0110 | -1.488 | — |
| Fmm2 (No. 42) | orthorhombic | 2.04 | 0.0135 | -6.990 | 8.01 |
| Cm (No. 8) | monoclinic | 2.05 | 0.0250 | -6.978 | 7.71 |
| Imm2 (No. 44) | orthorhombic | 1.23 | 0.1128 | -1.349 | — |
| Imm2 (No. 44) | orthorhombic | 1.09 | 0.1159 | -6.887 | 7.44 |
| Cm (No. 8) | monoclinic | — | — | — | 8.25 |
| Cm (No. 8) | monoclinic | — | — | — | 7.71 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 7.59 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 8.27 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 8.29 |
Applications
Where Bi2CO5 is used.
Frequently Asked Questions
Common questions about Bi2CO5, answered from cross-validated data.
What is Bi2CO5?
Bi2CO5 is a stable, semiconducting bismuth oxycarbonate compound characterized by a well-defined structure.
What is Bi2CO5 used for?
What is the band gap of Bi2CO5?
Is Bi2CO5 a metal, semiconductor, or insulator?
Is Bi2CO5 thermodynamically stable?
What is the crystal structure of Bi2CO5?
What is the density of Bi2CO5?
How many polymorphs of Bi2CO5 are known?
What elements does Bi2CO5 contain?
Where does the data for Bi2CO5 come from?
How It Compares
As a distinct inorganic compound, Bi2CO5 occupies a unique position in materials science due to its thermodynamic stability and specific stoichiometry. It serves as a foundational reference point for understanding the phase behavior and electronic properties of bismuth oxycarbonates in the absence of other closely related structural siblings.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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