CaI3Rb
This compound is a complex halide containing calcium, rubidium, and iodine. It is primarily studied in the field of solid-state chemistry for its structural properties and potential behavior as a halide-based material.
CaIRb
Overview
Key Properties
Cross-validated computational properties for CaI3Rb, 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.
3.43–3.60 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaI3Rb, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.60 | 0.0000 | -3.327 | 3.94 |
| Cm (No. 8) | monoclinic | 3.43 | 0.0459 | -3.281 | 3.51 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.54 |
| — | — | — | — | — | 3.54 |
Uses
Applications
Where CaI3Rb is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about CaI3Rb, answered from cross-validated data.
What is CaI3Rb?
This compound is a complex halide containing calcium, rubidium, and iodine. It is primarily studied in the field of solid-state chemistry for its structural properties and potential behavior as a halide-based material.
More questions
What is CaI3Rb used for?
CaI3Rb is used in solid-state chemistry research and materials science exploration.
What is the band gap of CaI3Rb?
CaI3Rb has a DFT-computed band gap of 3.43–3.60 eV across 5 reported structures.
Is CaI3Rb a metal, semiconductor, or insulator?
With a wide band gap up to 3.60 eV it is an insulator / wide-band-gap material.
Is CaI3Rb thermodynamically stable?
Yes — CaI3Rb sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaI3Rb?
The lowest-energy reported polymorph of CaI3Rb is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CaI3Rb?
The computed density of the ground-state structure of CaI3Rb is 3.94 g/cm³.
How many polymorphs of CaI3Rb are known?
5 structures of CaI3Rb are reported across 3 databases, spanning 2 distinct space groups.
What elements does CaI3Rb contain?
CaI3Rb contains Ca, I, and Rb (3 elements).
Where does the data for CaI3Rb come from?
CaI3Rb data is cross-referenced from materials_project, nomad, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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