BaBiIO2
BaBiIO2 is a thermodynamically stable semiconducting material composed of barium, bismuth, iodine, and oxygen.
About BaBiIO2
BaBiIO2 is a complex quaternary compound that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an intriguing candidate for investigation within the broader landscape of functional inorganic materials. With multiple reported structures across various databases, this material is well-documented for researchers exploring its unique composition. Its stability profile suggests it may be a robust building block for future technological applications.
Key Properties
Cross-validated computational properties for BaBiIO2, aggregated across 6 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 BaBiIO2. 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 BaBiIO2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.98 | 0.0000 | -1.978 | — |
| — | — | 2.98 | 0.0000 | -2.030 | — |
| Cmcm (No. 63) | orthorhombic | 2.96 | 0.0000 | -5.554 | 6.31 |
| — | — | 3.32 | 0.0308 | -1.999 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 5.91 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.31 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.64 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.48 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.26 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.80 |
Frequently Asked Questions
Common questions about BaBiIO2, answered from cross-validated data.
What is BaBiIO2?
BaBiIO2 is a thermodynamically stable semiconducting material composed of barium, bismuth, iodine, and oxygen.
What is the band gap of BaBiIO2?
Is BaBiIO2 a metal, semiconductor, or insulator?
Is BaBiIO2 thermodynamically stable?
What is the crystal structure of BaBiIO2?
How many polymorphs of BaBiIO2 are known?
What elements does BaBiIO2 contain?
Where does the data for BaBiIO2 come from?
How It Compares
As a distinct quaternary compound, BaBiIO2 occupies a specialized niche in materials science, representing a stable configuration of barium, bismuth, iodine, and oxygen that warrants further study for its unique electronic properties.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (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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