GaI2
GaI2 is a stable, semiconducting gallium iodide compound recognized for its diverse structural configurations.
About GaI2
GaI2 is a distinct gallium-iodine compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within the gallium halide family.
The compound is notable for its significant data richness, supported by a wide array of reported structural configurations across multiple databases. This depth of characterization makes it a valuable subject for fundamental studies in inorganic material science and coordination chemistry.
Key Properties
Cross-validated computational properties for GaI2, 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 GaI2. 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 GaI2, 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. |
|---|---|---|---|---|---|
| — | — | 2.40 | 0.0000 | -0.585 | — |
| R3c (No. 161) | trigonal | 2.38 | 0.0000 | -2.753 | 4.36 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0822 | -0.375 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.4315 | -0.026 | — |
| — | — | 0.00 | 0.8322 | 0.247 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.24 |
| P1 (No. 1) | triclinic | — | — | — | 6.03 |
| P1 (No. 1) | triclinic | — | — | — | 5.51 |
| P1 (No. 1) | triclinic | — | — | — | 4.15 |
| P-1 (No. 2) | triclinic | — | — | — | 6.18 |
| P-1 (No. 2) | triclinic | — | — | — | 4.14 |
| P-1 (No. 2) | triclinic | — | — | — | 5.65 |
Frequently Asked Questions
Common questions about GaI2, answered from cross-validated data.
What is GaI2?
GaI2 is a stable, semiconducting gallium iodide compound recognized for its diverse structural configurations.
What is the band gap of GaI2?
Is GaI2 a metal, semiconductor, or insulator?
Is GaI2 thermodynamically stable?
What is the crystal structure of GaI2?
What is the density of GaI2?
How many polymorphs of GaI2 are known?
What elements does GaI2 contain?
Where does the data for GaI2 come from?
How It Compares
As a unique inorganic phase, GaI2 serves as a foundational reference point for understanding the structural diversity and bonding behavior of gallium-based halides.
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.
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