Ba2SrI6
This compound is a complex halide material primarily investigated for its potential in radiation detection technologies. It functions as a scintillator crystal, which is designed to convert high-energy particles into detectable light signals.
BaISr
Overview
Key Properties
Cross-validated computational properties for Ba2SrI6, 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.
2.57–4.06 eV
Range across DFT structures
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.
0.014 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
35
3 databases, 10 space groups
Crystallography
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-4b2 (No. 117) | tetragonal | 3.63 | 0.0141 | -3.637 | 4.35 |
| P21/c (No. 14) | monoclinic | 3.71 | 0.0167 | -3.635 | 4.17 |
| 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 | 3.79 | 0.0188 | -3.633 | 4.53 |
| Pbcn (No. 60) | orthorhombic | 4.06 | 0.0212 | -3.630 | 3.85 |
| P42/mnm (No. 136) | tetragonal | 3.94 | 0.0243 | -3.627 | 3.74 |
| P4/nbm (No. 125) | tetragonal | 3.78 | 0.0295 | -25.925 | 4.43 |
| P21/c (No. 14) | monoclinic | 3.52 | 0.0389 | -3.613 | 4.55 |
| C2/c (No. 15) | monoclinic | 3.86 | 0.0391 | -3.612 | 3.92 |
| P-31m (No. 162) | trigonal | 3.66 | 0.0393 | -3.612 | 3.92 |
| C2/c (No. 15) | monoclinic | 3.06 | 0.0563 | -3.595 | 4.74 |
Uses
Applications
Where Ba2SrI6 is used.
Radiation detectionMedical imagingNuclear security monitoring
Reference
Frequently Asked Questions
Common questions about Ba2SrI6, answered from cross-validated data.
What is Ba2SrI6?
This compound is a complex halide material primarily investigated for its potential in radiation detection technologies. It functions as a scintillator crystal, which is designed to convert high-energy particles into detectable light signals.
More questions
What is Ba2SrI6 used for?
Ba2SrI6 is used in radiation detection, medical imaging, and nuclear security monitoring.
What is the band gap of Ba2SrI6?
Ba2SrI6 has a DFT-computed band gap of 2.57–4.06 eV across 35 reported structures.
Is Ba2SrI6 a metal, semiconductor, or insulator?
With a wide band gap up to 4.06 eV it is an insulator / wide-band-gap material.
Is Ba2SrI6 thermodynamically stable?
Ba2SrI6 has a lowest energy above hull of 0.014 eV/atom (near hull (likely stable)).
What is the crystal structure of Ba2SrI6?
The lowest-energy reported polymorph of Ba2SrI6 is tetragonal symmetry, space group P-4b2 (No. 117).
What is the density of Ba2SrI6?
The computed density of the ground-state structure of Ba2SrI6 is 4.35 g/cm³.
How many polymorphs of Ba2SrI6 are known?
35 structures of Ba2SrI6 are reported across 3 databases, spanning 10 distinct space groups.
What elements does Ba2SrI6 contain?
Ba2SrI6 contains Ba, I, and Sr (3 elements).
Where does the data for Ba2SrI6 come from?
Ba2SrI6 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
Analyze Ba2SrI6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →