CsI2Rb
CsI2Rb is a wide-band-gap insulating compound composed of cesium, rubidium, and iodine that exists in a metastable state.
About CsI2Rb
CsI2Rb is an insulating compound characterized by a wide electronic band gap. It is composed of cesium, rubidium, and iodine, forming a complex lattice structure that has been documented across multiple crystallographic databases.
Due to its position above the thermodynamic hull, this material is considered metastable. Its study provides valuable insights into the structural diversity of alkali metal halides and the potential for complex phase formation in these systems.
Key Properties
Cross-validated computational properties for CsI2Rb, 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.
Reported Structures
Lowest-energy structures reported for CsI2Rb, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 3.73 | 0.3907 | -2.556 | 0.43 |
| — | — | — | — | — | 3.96 |
| — | — | — | — | — | 2.43 |
| — | — | — | — | — | 3.51 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
Frequently Asked Questions
Common questions about CsI2Rb, answered from cross-validated data.
What is CsI2Rb?
CsI2Rb is a wide-band-gap insulating compound composed of cesium, rubidium, and iodine that exists in a metastable state.
What is the band gap of CsI2Rb?
Is CsI2Rb a metal, semiconductor, or insulator?
Is CsI2Rb thermodynamically stable?
What is the crystal structure of CsI2Rb?
What is the density of CsI2Rb?
How many polymorphs of CsI2Rb are known?
What elements does CsI2Rb contain?
Where does the data for CsI2Rb come from?
How It Compares
As a member of the alkali metal halide family, CsI2Rb represents a unique combination of large cations and halide anions. Unlike simpler binary halides that often exhibit high thermodynamic stability, this ternary compound occupies a more complex region of the phase space, reflecting the intricate interplay between ionic sizes and lattice energy.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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