BI3
Bismuth triiodide · Bismuth(III) iodide
Bismuth triiodide is a stable, semiconducting inorganic compound frequently studied for its diverse structural configurations.
About Bismuth triiodide
Bismuth triiodide is a stable inorganic compound that exhibits semiconducting electronic properties. Its position on the convex hull underscores its thermodynamic robustness, making it a reliable subject for structural investigation.
With numerous reported structures across major databases, this material is a well-characterized entity in solid-state chemistry. Its unique electronic nature allows it to be utilized in various specialized technological and research applications.
Key Properties
Cross-validated computational properties for Bismuth triiodide, 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 BI3. 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 BI3, 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. |
|---|---|---|---|---|---|
| — | — | 2.69 | 0.0000 | -0.188 | — |
| P63/m (No. 176) | hexagonal | 2.69 | 0.0000 | -3.160 | 3.79 |
| Cm (No. 8) | monoclinic | 2.36 | 0.0000 | -0.033 | — |
| — | — | 2.69 | 0.0018 | -0.186 | — |
| P63/m (No. 176) | hexagonal | 2.65 | 0.0078 | -0.025 | — |
| P-62m (No. 189) | hexagonal | 1.89 | 0.0453 | 0.012 | — |
| — | — | 2.12 | 0.0570 | -0.131 | — |
| — | — | 0.00 | 0.7755 | 0.588 | — |
| — | — | 0.00 | 1.1559 | 0.968 | — |
| — | — | 0.00 | 1.4756 | 1.288 | — |
| — | — | 0.00 | 1.5122 | 1.324 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.81 |
Applications
Where Bismuth triiodide is used.
Frequently Asked Questions
Common questions about Bismuth triiodide, answered from cross-validated data.
What is BI3?
Bismuth triiodide is a stable, semiconducting inorganic compound frequently studied for its diverse structural configurations.
What is BI3 used for?
What is the band gap of BI3?
Is BI3 a metal, semiconductor, or insulator?
Is BI3 thermodynamically stable?
What is the crystal structure of BI3?
What is the density of BI3?
How many polymorphs of BI3 are known?
What elements does BI3 contain?
Where does the data for BI3 come from?
How It Compares
As a distinct inorganic compound, bismuth triiodide serves as a fundamental reference point for bismuth-based halide materials, demonstrating high structural stability and predictable semiconducting behavior within its chemical family.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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