SrCaI4
SrCaI4 is a stable, insulating compound composed of strontium, calcium, and iodine that is frequently studied for its structural complexity.
About SrCaI4
SrCaI4 is a complex iodide compound that exists as a thermodynamically stable phase on the convex hull. As a wide-band-gap insulator, it possesses electronic characteristics typical of materials that do not readily conduct electricity under ambient conditions.
This compound is notable for its structural diversity, appearing in numerous reported configurations across major materials databases. Its stability and insulating nature make it a subject of interest for researchers investigating the fundamental properties of alkaline earth metal halides.
Key Properties
Cross-validated computational properties for SrCaI4, 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 SrCaI4. 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 SrCaI4, 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. |
|---|---|---|---|---|---|
| P2/m (No. 10) | monoclinic | 3.80 | 0.0000 | -3.562 | 3.83 |
| P2/m (No. 10) | monoclinic | 3.42 | 0.0000 | -1.765 | — |
| P2/m (No. 10) | monoclinic | 3.46 | 0.0005 | -1.764 | — |
| P21/c (No. 14) | monoclinic | 3.82 | 0.0295 | -3.532 | 3.86 |
| Cmmm (No. 65) | orthorhombic | 3.49 | 0.0351 | -3.527 | 3.78 |
| Imma (No. 74) | orthorhombic | 3.56 | 0.0364 | -3.525 | 3.76 |
| P21/c (No. 14) | monoclinic | 3.42 | 0.0446 | -1.720 | — |
| Pbcn (No. 60) | orthorhombic | 3.62 | 0.0457 | -3.516 | 3.92 |
| Pbcn (No. 60) | orthorhombic | 3.55 | 0.0563 | -1.708 | — |
| C2/c (No. 15) | monoclinic | 2.75 | 0.0586 | -1.706 | — |
| Imma (No. 74) | orthorhombic | 3.51 | 0.0598 | -1.705 | — |
| P21/c (No. 14) | monoclinic | 3.71 | 0.0618 | -3.500 | 3.66 |
Frequently Asked Questions
Common questions about SrCaI4, answered from cross-validated data.
What is SrCaI4?
SrCaI4 is a stable, insulating compound composed of strontium, calcium, and iodine that is frequently studied for its structural complexity.
What is the band gap of SrCaI4?
Is SrCaI4 a metal, semiconductor, or insulator?
Is SrCaI4 thermodynamically stable?
What is the crystal structure of SrCaI4?
What is the density of SrCaI4?
How many polymorphs of SrCaI4 are known?
What elements does SrCaI4 contain?
Where does the data for SrCaI4 come from?
How It Compares
As a unique member of the complex iodide family, SrCaI4 serves as a foundational example of how alkaline earth cations can coordinate with halide anions to form stable, insulating lattice structures. It represents a specific stoichiometry that provides a baseline for understanding the structural preferences and electronic behavior of mixed-cation iodide 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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