YBiO3
YBiO3 is a metastable, wide-gap insulating oxide used primarily in fundamental materials research to explore complex structural phases.
About YBiO3
YBiO3 is a complex oxide characterized by its wide-gap insulating electronic nature. As a metastable material, it represents a unique structural configuration within the yttrium-bismuth-oxygen system, offering researchers a distinct platform for studying phase stability and electronic behavior in insulating oxides.
Its significance lies in its structural diversity, with numerous reported configurations that highlight the complexity of its lattice arrangements. This material is primarily of interest in fundamental materials science research, where understanding the interplay between its constituent elements is key to exploring new functional properties in insulating ceramic systems.
Key Properties
Cross-validated computational properties for YBiO3, 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 YBiO3. 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 YBiO3, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 3.17 | 0.0282 | -2.584 | — |
| R3c (No. 161) | trigonal | 3.07 | 0.0330 | -7.813 | 7.17 |
| R-3 (No. 148) | trigonal | 2.43 | 0.0447 | -2.567 | — |
| R-3 (No. 148) | trigonal | 2.48 | 0.0477 | -7.799 | 7.19 |
| R3m (No. 160) | trigonal | 2.77 | 0.1146 | -2.498 | — |
| P63cm (No. 185) | hexagonal | 2.07 | 0.1201 | -7.726 | 6.95 |
| P63/mmc (No. 194) | hexagonal | 2.30 | 0.1553 | -7.691 | 6.82 |
| Pnma (No. 62) | orthorhombic | 1.69 | 0.1657 | -7.681 | 7.32 |
| — | — | 1.96 | 0.1706 | -2.471 | — |
| P63/mmc (No. 194) | hexagonal | 2.36 | 0.1774 | -2.435 | — |
| Pm-3m (No. 221) | cubic | 0.21 | 0.6254 | -1.987 | — |
| — | — | 0.00 | 0.6589 | -1.982 | — |
Applications
Where YBiO3 is used.
Frequently Asked Questions
Common questions about YBiO3, answered from cross-validated data.
What is YBiO3?
YBiO3 is a metastable, wide-gap insulating oxide used primarily in fundamental materials research to explore complex structural phases.
What is YBiO3 used for?
What is the band gap of YBiO3?
Is YBiO3 a metal, semiconductor, or insulator?
Is YBiO3 thermodynamically stable?
What is the crystal structure of YBiO3?
How many polymorphs of YBiO3 are known?
What elements does YBiO3 contain?
Where does the data for YBiO3 come from?
How It Compares
As a metastable compound, YBiO3 occupies a specialized niche in materials science, serving as a subject of intense structural investigation. Unlike more common, thermodynamically stable oxides, its metastable nature allows for the exploration of unique structural phases that are not easily accessed in more traditional, stable ceramic materials.
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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