CaCsI3
CaCsI3 is a thermodynamically stable, wide-band-gap insulating ternary iodide compound.
About CaCsI3
CaCsI3 is a complex inorganic compound composed of calcium, cesium, and iodine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement within its chemical system.
Characterized as a wide-band-gap insulator, this compound is of significant interest for fundamental materials science studies. Its electronic profile suggests potential utility in specialized optoelectronic or dielectric applications where insulating behavior is required.
Key Properties
Cross-validated computational properties for CaCsI3, 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.
Reported Structures
Lowest-energy structures reported for CaCsI3, 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 | 3.83 | 0.0000 | -3.338 | 4.08 |
| Pnma (No. 62) | orthorhombic | 3.98 | 0.0100 | -3.328 | 3.97 |
| Cm (No. 8) | monoclinic | 3.71 | 0.0208 | -3.317 | 3.80 |
| Pm-3m (No. 221) | cubic | 4.37 | 0.0216 | -3.317 | 3.90 |
| Cm (No. 8) | — | — | — | — | — |
| — | — | — | — | — | 3.36 |
| — | — | — | — | — | — |
Applications
Where CaCsI3 is used.
Frequently Asked Questions
Common questions about CaCsI3, answered from cross-validated data.
What is CaCsI3?
CaCsI3 is a thermodynamically stable, wide-band-gap insulating ternary iodide compound.
What is CaCsI3 used for?
What is the band gap of CaCsI3?
Is CaCsI3 a metal, semiconductor, or insulator?
Is CaCsI3 thermodynamically stable?
What is the crystal structure of CaCsI3?
What is the density of CaCsI3?
How many polymorphs of CaCsI3 are known?
What elements does CaCsI3 contain?
Where does the data for CaCsI3 come from?
How It Compares
As a distinct inorganic phase, CaCsI3 serves as a primary reference point for studying the interplay between large alkali cations and alkaline earth metal halides. Its stability and structural diversity make it a notable subject for exploring the lattice dynamics of ternary iodide systems.
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).
- alexandria — Data from alexandria.
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