Sr2CaI6
Sr2CaI6 is a wide-gap insulating halide compound that is considered thermodynamically stable and suitable for potential synthesis in advanced materials applications.
About Sr2CaI6
Sr2CaI6 is an insulating halide compound characterized by a wide electronic band gap. Its structural configuration suggests it acts as a dielectric material, which is essential for applications requiring high transparency and electrical insulation. The compound is recognized for its potential utility in specialized optoelectronic components where wide-gap materials are necessary to manage high-energy interactions. Being near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and further materials characterization. The substantial number of reported structural variations highlights its versatility and the significant interest researchers have in exploring its crystalline behavior for future device integration.
Key Properties
Cross-validated computational properties for Sr2CaI6, aggregated across 2 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Sr2CaI6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Sr2CaI6, 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. |
|---|---|---|---|---|---|
| P321 (No. 150) | trigonal | 3.96 | 0.0223 | -3.533 | 3.90 |
| Pbcn (No. 60) | orthorhombic | 3.87 | 0.0250 | -3.530 | 3.87 |
| Pbcn (No. 60) | orthorhombic | 3.84 | 0.0270 | -3.528 | 3.88 |
| P42/mnm (No. 136) | tetragonal | 3.65 | 0.0279 | -3.527 | 3.78 |
| P21/c (No. 14) | monoclinic | 3.65 | 0.0317 | -3.523 | 4.28 |
| P-31m (No. 162) | trigonal | 3.67 | 0.0408 | -3.514 | 3.92 |
| P21/c (No. 14) | monoclinic | 3.56 | 0.0479 | -3.507 | 4.02 |
| P-31m (No. 162) | trigonal | 3.62 | 0.0524 | -1.720 | — |
| P42/mnm (No. 136) | tetragonal | 3.63 | 0.0528 | -1.719 | — |
| C2/c (No. 15) | monoclinic | 3.43 | 0.0544 | -1.718 | — |
| C2/c (No. 15) | monoclinic | 3.71 | 0.0623 | -3.493 | 3.88 |
| C2/c (No. 15) | monoclinic | 3.65 | 0.0629 | -1.709 | — |
Applications
Where Sr2CaI6 is used.
Frequently Asked Questions
Common questions about Sr2CaI6, answered from cross-validated data.
What is Sr2CaI6?
Sr2CaI6 is a wide-gap insulating halide compound that is considered thermodynamically stable and suitable for potential synthesis in advanced materials applications.
What is Sr2CaI6 used for?
What is the band gap of Sr2CaI6?
Is Sr2CaI6 a metal, semiconductor, or insulator?
Is Sr2CaI6 thermodynamically stable?
What is the crystal structure of Sr2CaI6?
What is the density of Sr2CaI6?
How many polymorphs of Sr2CaI6 are known?
What elements does Sr2CaI6 contain?
Where does the data for Sr2CaI6 come from?
How It Compares
As a unique halide structure, Sr2CaI6 serves as a foundational example of how alkaline earth metal combinations can be tuned to achieve stable, wide-gap insulating properties. It stands as a representative of the broader class of complex halides, offering a stable framework that provides a baseline for investigating the electronic and structural properties of similar insulating systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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