AuI
Gold(I) iodide · Aurous iodide
Gold(I) iodide is a stable semiconducting compound formed from gold and iodine that is widely studied for its structural complexity.
About Gold(I) iodide
Gold(I) iodide is a binary inorganic compound composed of gold and iodine. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within the gold-iodine system, characterized by a distinct semiconducting electronic nature.
This material is of significant interest in materials science due to its structural diversity, with numerous reported configurations across various databases. Its unique electronic properties make it a subject of ongoing investigation for potential applications in specialized electronic and optical devices.
Key Properties
Cross-validated computational properties for Gold(I) iodide, 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 AuI. 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 AuI, 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. |
|---|---|---|---|---|---|
| P42/ncm (No. 138) | tetragonal | 2.09 | 0.0000 | -2.665 | 7.79 |
| — | — | 1.75 | 0.0000 | -0.137 | — |
| P42/ncm (No. 138) | tetragonal | 1.40 | 0.0000 | -0.023 | — |
| — | — | 1.77 | 0.0068 | -0.131 | — |
| — | — | 0.18 | 0.0956 | -0.042 | — |
| — | — | 0.17 | 0.0970 | -0.040 | — |
| — | — | 0.32 | 0.1271 | -0.010 | — |
| — | — | 0.00 | 0.2136 | 0.076 | — |
| — | — | 0.00 | 0.2351 | 0.098 | — |
| — | — | 0.00 | 0.3934 | 0.256 | — |
| — | — | 0.00 | 0.6286 | 0.491 | — |
| — | — | 0.00 | 0.6304 | 0.493 | — |
Applications
Where Gold(I) iodide is used.
Frequently Asked Questions
Common questions about Gold(I) iodide, answered from cross-validated data.
What is AuI?
Gold(I) iodide is a stable semiconducting compound formed from gold and iodine that is widely studied for its structural complexity.
What is AuI used for?
What is the band gap of AuI?
Is AuI a metal, semiconductor, or insulator?
Is AuI thermodynamically stable?
What is the crystal structure of AuI?
What is the density of AuI?
How many polymorphs of AuI are known?
What elements does AuI contain?
Where does the data for AuI come from?
How It Compares
As a stable binary halide, gold(I) iodide serves as a foundational reference point for understanding the bonding and structural behavior of gold-based semiconducting materials, providing a baseline for exploring more complex ternary or doped 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.
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