BaSrI4
BaSrI4 is a wide-gap insulating quaternary iodide that is considered a viable candidate for experimental synthesis.
About BaSrI4
BaSrI4 is a complex quaternary iodide characterized by its wide-gap insulating electronic structure. As a material that sits near the thermodynamic hull, it is considered a prime candidate for experimental synthesis and structural characterization.
Its significance lies in its potential utility within specialized optical applications where wide-gap materials are required to manage high-energy interactions. The compound is actively studied for its structural diversity, supported by a substantial body of reported structural data.
Key Properties
Cross-validated computational properties for BaSrI4, 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 BaSrI4. 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 BaSrI4, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 3.35 | 0.0219 | -3.602 | 4.35 |
| P4/mmm (No. 123) | tetragonal | 3.20 | 0.0230 | -3.601 | 4.37 |
| I41/a (No. 88) | tetragonal | 3.33 | 0.0235 | -3.600 | 4.38 |
| Pnma (No. 62) | orthorhombic | 3.61 | 0.0250 | -3.599 | 3.74 |
| Pnma (No. 62) | orthorhombic | 3.72 | 0.0255 | -3.598 | 3.77 |
| Pna21 (No. 33) | orthorhombic | 3.64 | 0.0262 | -3.598 | 3.79 |
| Pnna (No. 52) | orthorhombic | 3.74 | 0.0358 | -3.588 | 3.97 |
| Pna21 (No. 33) | orthorhombic | 3.55 | 0.0365 | -3.587 | 4.22 |
| C2/c (No. 15) | monoclinic | 2.85 | 0.0415 | -3.582 | 4.43 |
| R-3m (No. 166) | trigonal | 3.32 | 0.0476 | -1.797 | — |
| Pbcn (No. 60) | orthorhombic | 3.44 | 0.0489 | -3.575 | 4.08 |
| C2/c (No. 15) | monoclinic | 2.83 | 0.0552 | -1.790 | — |
Applications
Where BaSrI4 is used.
Frequently Asked Questions
Common questions about BaSrI4, answered from cross-validated data.
What is BaSrI4?
BaSrI4 is a wide-gap insulating quaternary iodide that is considered a viable candidate for experimental synthesis.
What is BaSrI4 used for?
What is the band gap of BaSrI4?
Is BaSrI4 a metal, semiconductor, or insulator?
Is BaSrI4 thermodynamically stable?
What is the crystal structure of BaSrI4?
What is the density of BaSrI4?
How many polymorphs of BaSrI4 are known?
What elements does BaSrI4 contain?
Where does the data for BaSrI4 come from?
How It Compares
As a quaternary iodide, BaSrI4 represents a unique structural arrangement within the broader family of alkaline earth halide compounds. It serves as a distinct example of how mixing barium and strontium cations can stabilize complex iodide frameworks, providing a foundation for exploring new insulating materials with tunable properties.
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.
Analyze BaSrI4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →