SbI3
Antimony triiodide · Antimony(III) iodide
Antimony triiodide is a stable, semiconducting inorganic compound primarily utilized as a chemical reagent and a precursor in materials synthesis.
About Antimony triiodide
Antimony triiodide is a thermodynamically stable inorganic halide that functions as a semiconductor. Its structural versatility is highlighted by its presence across multiple databases, reflecting its significance in fundamental materials science studies.
This compound serves as a critical precursor in the synthesis of various antimony-containing materials. Its electronic character makes it a subject of interest for researchers exploring thin-film deposition and the development of specialized optoelectronic components.
Key Properties
Cross-validated computational properties for Antimony triiodide, 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 SbI3. 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 SbI3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.19 | 0.0000 | -2.819 | 4.74 |
| — | — | 2.17 | 0.0000 | -0.486 | — |
| R-3 (No. 148) | trigonal | 2.06 | 0.0000 | -0.347 | — |
| — | — | 2.08 | 0.0021 | -0.484 | — |
| — | — | 2.11 | 0.0023 | -0.484 | — |
| — | — | 2.34 | 0.0213 | -0.465 | — |
| P21/c (No. 14) | monoclinic | 2.20 | 0.0275 | -2.791 | 4.59 |
| P21/c (No. 14) | monoclinic | 2.00 | 0.0380 | -0.309 | — |
| P21/c (No. 14) | monoclinic | 2.00 | 0.0382 | -0.308 | — |
| — | — | 2.34 | 0.0652 | -0.421 | — |
| — | — | 2.18 | 0.0730 | -0.413 | — |
| — | — | 1.66 | 0.1175 | -0.369 | — |
Applications
Where Antimony triiodide is used.
Frequently Asked Questions
Common questions about Antimony triiodide, answered from cross-validated data.
What is SbI3?
Antimony triiodide is a stable, semiconducting inorganic compound primarily utilized as a chemical reagent and a precursor in materials synthesis.
What is SbI3 used for?
What is the band gap of SbI3?
Is SbI3 a metal, semiconductor, or insulator?
Is SbI3 thermodynamically stable?
What is the crystal structure of SbI3?
What is the density of SbI3?
How many polymorphs of SbI3 are known?
What elements does SbI3 contain?
Where does the data for SbI3 come from?
How It Compares
As a standalone representative of its chemical class, antimony triiodide serves as a benchmark for understanding the structural and electronic behavior of heavy pnictogen halides. Its stability on the convex hull establishes it as a robust reference point for predicting the properties of related complex halide systems.
Data sources & attribution
- 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)
- 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.
Analyze SbI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →