InCl2
InCl2 is a stable, insulating inorganic compound containing indium and chlorine used primarily in chemical research.
About InCl2
InCl2 is a stable inorganic compound composed of indium and chlorine. It is characterized by its wide-band-gap insulating electronic properties, which distinguish it from more conductive metallic or semiconducting halides. Its position on the convex hull indicates high thermodynamic stability under standard conditions.
Due to its structural diversity, this compound is a subject of significant interest in materials science research. It plays a role in fundamental studies of indium-based halides and is utilized as a precursor or reagent in specialized chemical synthesis applications.
Key Properties
Cross-validated computational properties for InCl2, 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 InCl2. 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 InCl2, 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. |
|---|---|---|---|---|---|
| Pnna (No. 52) | orthorhombic | 3.11 | 0.0000 | -3.570 | 3.24 |
| Pnna (No. 52) | orthorhombic | 2.44 | 0.0000 | -1.044 | — |
| — | — | 0.16 | 0.1244 | -1.140 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1422 | -0.902 | — |
| — | — | 0.00 | 0.1429 | -1.121 | — |
| — | — | 0.00 | 0.2332 | -1.031 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.3941 | -0.650 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.3967 | -0.647 | — |
| — | — | 0.00 | 0.9444 | -0.320 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.32 |
| Cm (No. 8) | monoclinic | — | — | — | 6.73 |
| P1 (No. 1) | triclinic | — | — | — | 7.14 |
Applications
Where InCl2 is used.
Frequently Asked Questions
Common questions about InCl2, answered from cross-validated data.
What is InCl2?
InCl2 is a stable, insulating inorganic compound containing indium and chlorine used primarily in chemical research.
What is InCl2 used for?
What is the band gap of InCl2?
Is InCl2 a metal, semiconductor, or insulator?
Is InCl2 thermodynamically stable?
What is the crystal structure of InCl2?
What is the density of InCl2?
How many polymorphs of InCl2 are known?
What elements does InCl2 contain?
Where does the data for InCl2 come from?
How It Compares
As a distinct indium-based halide, InCl2 occupies a unique niche in inorganic chemistry. While many indium halides exhibit varying oxidation states and structural arrangements, this compound is notable for its thermodynamic stability and insulating nature, providing a baseline for understanding the broader behavior of metal-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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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