CaI
CaI is a metallic, thermodynamically unstable calcium-iodine compound known for its high structural diversity in materials research.
About CaI
CaI is a calcium-iodine compound characterized by its metallic electronic nature. Unlike typical ionic halides, this specific stoichiometry exhibits a lack of a band gap, placing it in a unique category of metallic materials that challenge conventional bonding expectations. Its thermodynamic profile indicates it exists above the hull, suggesting it is a metastable or unstable phase under standard conditions. Despite this, it remains a subject of intense scientific curiosity due to the vast number of structural configurations reported for this chemical system across various databases. Researchers study these diverse structural arrangements to better understand the potential for exotic bonding states in alkaline earth metal halides.
Key Properties
Cross-validated computational properties for CaI, aggregated across 4 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 CaI. 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.
Synthesis Routes
Literature-extracted synthesis procedures targeting CaI.
Applications
Where CaI is used.
Frequently Asked Questions
Common questions about CaI, answered from cross-validated data.
What is CaI?
CaI is a metallic, thermodynamically unstable calcium-iodine compound known for its high structural diversity in materials research.
What is CaI used for?
What is the band gap of CaI?
Is CaI a metal, semiconductor, or insulator?
Is CaI thermodynamically stable?
How many polymorphs of CaI are known?
How is CaI synthesized?
What elements does CaI contain?
Where does the data for CaI come from?
How It Compares
As a member of the calcium-iodine system, CaI represents a distinct structural challenge compared to more common, stable halide salts. While many binary halides favor simple ionic lattices, this phase demonstrates how metallic character can emerge in non-traditional stoichiometries, highlighting the complexity of the calcium-iodine phase space.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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