BaCsI3
BaCsI3 is a stable, wide-gap insulating inorganic compound consisting of barium, cesium, and iodine.
About BaCsI3
BaCsI3 is a complex inorganic compound composed of barium, cesium, and iodine. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character is defined by a wide-gap insulating nature, which distinguishes its behavior in various solid-state environments.
This material is of significant interest in fundamental materials science due to its well-documented structural diversity. With multiple reported structures across major databases, it serves as a key subject for researchers investigating the interplay between heavy alkaline earth metals and alkali halides in complex lattice systems.
Key Properties
Cross-validated computational properties for BaCsI3, 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 BaCsI3, 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 | 3.63 | 0.0000 | -3.402 | 4.18 |
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Applications
Where BaCsI3 is used.
Frequently Asked Questions
Common questions about BaCsI3, answered from cross-validated data.
What is BaCsI3?
BaCsI3 is a stable, wide-gap insulating inorganic compound consisting of barium, cesium, and iodine.
What is BaCsI3 used for?
What is the band gap of BaCsI3?
Is BaCsI3 a metal, semiconductor, or insulator?
Is BaCsI3 thermodynamically stable?
What is the crystal structure of BaCsI3?
What is the density of BaCsI3?
How many polymorphs of BaCsI3 are known?
What elements does BaCsI3 contain?
Where does the data for BaCsI3 come from?
How It Compares
As a unique member of its chemical class, BaCsI3 occupies a distinct position due to its inherent thermodynamic stability and insulating electronic profile. It serves as a foundational reference point for understanding the structural behavior of ternary iodide systems, providing a stable baseline for exploring the properties of similar complex halide architectures.
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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