SrCa2I6
SrCa2I6 is a metastable, wide-band-gap insulating compound composed of strontium, calcium, and iodine.
About SrCa2I6
SrCa2I6 is a complex iodide compound characterized by its wide-band-gap insulating electronic nature. As a metastable phase, it represents a unique structural arrangement within the alkaline earth halide family, offering researchers a distinct platform for studying ionic bonding and structural diversity. Its electronic properties suggest potential utility in specialized optical or detection applications where insulating behavior is paramount. The compound has been extensively documented across multiple databases, reflecting significant interest in its structural configurations and phase stability. This data richness provides a robust foundation for understanding how strontium and calcium cations coordinate with iodide anions to form such complex lattices.
Key Properties
Cross-validated computational properties for SrCa2I6, 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 SrCa2I6, 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. |
|---|---|---|---|---|---|
| P-31m (No. 162) | trigonal | 3.74 | 0.0326 | -3.535 | 3.84 |
| Pbcn (No. 60) | orthorhombic | 3.71 | 0.0376 | -3.530 | 3.86 |
| P21/c (No. 14) | monoclinic | 3.70 | 0.0379 | -3.530 | 3.89 |
| P42/mnm (No. 136) | tetragonal | 3.50 | 0.0386 | -3.529 | 3.75 |
| P321 (No. 150) | trigonal | 3.67 | 0.0466 | -3.521 | 3.91 |
| C2/c (No. 15) | monoclinic | 3.57 | 0.0696 | -3.498 | 4.12 |
| P21/c (No. 14) | monoclinic | 3.56 | 0.0806 | -3.487 | 3.96 |
| C2/c (No. 15) | monoclinic | 3.55 | 0.0884 | -3.479 | 3.75 |
| P212121 (No. 19) | orthorhombic | 3.84 | 0.0900 | -3.478 | 3.91 |
| P-31m (No. 162) | Trigonal | — | — | — | 3.90 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.15 |
| P-31m (No. 162) | — | — | — | — | — |
Applications
Where SrCa2I6 is used.
Frequently Asked Questions
Common questions about SrCa2I6, answered from cross-validated data.
What is SrCa2I6?
SrCa2I6 is a metastable, wide-band-gap insulating compound composed of strontium, calcium, and iodine.
What is SrCa2I6 used for?
What is the band gap of SrCa2I6?
Is SrCa2I6 a metal, semiconductor, or insulator?
Is SrCa2I6 thermodynamically stable?
What is the crystal structure of SrCa2I6?
What is the density of SrCa2I6?
How many polymorphs of SrCa2I6 are known?
What elements does SrCa2I6 contain?
Where does the data for SrCa2I6 come from?
How It Compares
As a unique member of the alkaline earth iodide class, SrCa2I6 serves as a critical case study for understanding metastable phases in halide systems. Without direct structural siblings, it stands as a standalone example of how cation mixing influences the stability and electronic character of insulating materials, providing essential insights into the broader landscape of complex halide chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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