Ba2SrI6
Ba2SrI6 is a wide-band-gap insulating halide compound that exhibits thermodynamic stability and potential for use in radiation detection.
About Ba2SrI6
Ba2SrI6 is an insulating complex halide that features a wide band gap, making it a subject of interest for optoelectronic and sensing technologies. Its electronic structure is characterized by high transparency and potential for efficient charge transport, which are critical traits for materials designed to interact with high-energy radiation.
As a near-hull material, this compound is considered thermodynamically stable and likely synthesizable under appropriate laboratory conditions. The significant body of structural data available for this composition underscores its importance in the study of halide-based materials and their potential for solid-state device integration.
Key Properties
Cross-validated computational properties for Ba2SrI6, 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 Ba2SrI6. 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 Ba2SrI6, 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-62m (No. 189) | hexagonal | 2.82 | 0.0000 | -1.864 | — |
| P-4b2 (No. 117) | tetragonal | 3.43 | 0.0141 | -3.637 | 4.35 |
| P21/c (No. 14) | monoclinic | 3.64 | 0.0167 | -3.635 | 4.17 |
| C2/c (No. 15) | monoclinic | 3.60 | 0.0172 | -1.847 | — |
| P321 (No. 150) | trigonal | 4.06 | 0.0182 | -3.633 | 3.92 |
| P-62m (No. 189) | hexagonal | 2.91 | 0.0184 | -3.633 | 5.02 |
| P21/c (No. 14) | monoclinic | 3.60 | 0.0188 | -3.633 | 4.53 |
| Pbcn (No. 60) | orthorhombic | 3.98 | 0.0212 | -3.630 | 3.85 |
| P42/mnm (No. 136) | tetragonal | 3.77 | 0.0243 | -3.627 | 3.74 |
| P4/nbm (No. 125) | tetragonal | 3.78 | 0.0295 | -25.925 | 4.43 |
| P21/c (No. 14) | monoclinic | 3.39 | 0.0389 | -3.613 | 4.55 |
| C2/c (No. 15) | monoclinic | 3.86 | 0.0391 | -3.612 | 3.92 |
Applications
Where Ba2SrI6 is used.
Frequently Asked Questions
Common questions about Ba2SrI6, answered from cross-validated data.
What is Ba2SrI6?
Ba2SrI6 is a wide-band-gap insulating halide compound that exhibits thermodynamic stability and potential for use in radiation detection.
What is Ba2SrI6 used for?
What is the band gap of Ba2SrI6?
Is Ba2SrI6 a metal, semiconductor, or insulator?
Is Ba2SrI6 thermodynamically stable?
What is the crystal structure of Ba2SrI6?
What is the density of Ba2SrI6?
How many polymorphs of Ba2SrI6 are known?
What elements does Ba2SrI6 contain?
Where does the data for Ba2SrI6 come from?
How It Compares
As a unique member of the complex halide family, Ba2SrI6 serves as a structural archetype for exploring the interplay between alkaline-earth elements and iodine. Its stability profile positions it as a viable candidate for further experimental investigation within the broader landscape of insulating halide materials.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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