Ba2CaI6
Ba2CaI6 is an insulating metal-halide compound that is considered a stable candidate for potential use in radiation detection and optical technologies.
About Ba2CaI6
Ba2CaI6 is an insulating halide compound characterized by its wide electronic band gap. Its structural configuration suggests it is a thermodynamically stable phase, making it a viable candidate for experimental synthesis and characterization within the broader landscape of complex metal halides.
This material is of significant interest due to its potential utility in optoelectronics and high-energy radiation sensing. Its electronic properties are typical of insulating salts, which are often leveraged in applications requiring high transparency or specific scintillation responses.
Key Properties
Cross-validated computational properties for Ba2CaI6, 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 Ba2CaI6, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.69 | 0.0070 | -3.657 | 4.51 |
| P321 (No. 150) | trigonal | 3.99 | 0.0284 | -3.636 | 3.84 |
| P21/c (No. 14) | monoclinic | 3.52 | 0.0354 | -3.628 | 4.55 |
| Pbcn (No. 60) | orthorhombic | 3.87 | 0.0371 | -3.627 | 3.86 |
| P21/c (No. 14) | monoclinic | 3.68 | 0.0377 | -3.626 | 4.07 |
| P42/mnm (No. 136) | tetragonal | 3.80 | 0.0399 | -3.624 | 3.74 |
| Pbcn (No. 60) | orthorhombic | 3.87 | 0.0408 | -3.623 | 3.85 |
| P21/c (No. 14) | monoclinic | 3.57 | 0.0446 | -3.619 | 4.16 |
| P-4b2 (No. 117) | tetragonal | 3.74 | 0.0477 | -3.616 | 4.20 |
| P-31m (No. 162) | trigonal | 3.48 | 0.0623 | -3.602 | 3.96 |
| C2/c (No. 15) | monoclinic | 2.97 | 0.0900 | -3.574 | 4.73 |
| P42/mnm (No. 136) | — | — | — | — | — |
Applications
Where Ba2CaI6 is used.
Frequently Asked Questions
Common questions about Ba2CaI6, answered from cross-validated data.
What is Ba2CaI6?
Ba2CaI6 is an insulating metal-halide compound that is considered a stable candidate for potential use in radiation detection and optical technologies.
What is Ba2CaI6 used for?
What is the band gap of Ba2CaI6?
Is Ba2CaI6 a metal, semiconductor, or insulator?
Is Ba2CaI6 thermodynamically stable?
What is the crystal structure of Ba2CaI6?
What is the density of Ba2CaI6?
How many polymorphs of Ba2CaI6 are known?
What elements does Ba2CaI6 contain?
Where does the data for Ba2CaI6 come from?
How It Compares
As a distinct halide, Ba2CaI6 occupies a specialized niche within the class of ternary alkaline-earth iodides. While it lacks direct structural siblings in this specific dataset, it serves as a representative example of the structural diversity possible in complex iodide systems, demonstrating the stability required for potential implementation in solid-state devices.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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