BaCa2I6
BaCa2I6 is a metastable, insulating iodide compound composed of barium, calcium, and iodine.
About BaCa2I6
BaCa2I6 is a complex iodide compound characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique structural arrangement of barium, calcium, and iodine that requires specific conditions for synthesis and stabilization.
Its significance lies in its role as a subject of structural study, with numerous reported configurations across major materials databases. This extensive documentation highlights its importance in understanding the structural diversity of alkaline-earth metal halides.
Key Properties
Cross-validated computational properties for BaCa2I6, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaCa2I6. 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 BaCa2I6, 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 | 3.86 | 0.0292 | -3.592 | 3.80 |
| Pbcn (No. 60) | orthorhombic | 3.69 | 0.0473 | -3.574 | 3.87 |
| P42/mnm (No. 136) | tetragonal | 3.50 | 0.0497 | -3.572 | 3.74 |
| Pc (No. 7) | monoclinic | 3.90 | 0.0499 | -3.572 | 3.89 |
| P-31m (No. 162) | trigonal | 3.76 | 0.0512 | -1.727 | — |
| Pmn21 (No. 31) | orthorhombic | 3.73 | 0.0515 | -1.727 | — |
| P21/c (No. 14) | monoclinic | 3.67 | 0.0544 | -3.567 | 4.04 |
| P321 (No. 150) | trigonal | 3.60 | 0.0629 | -3.558 | 3.91 |
| C2/c (No. 15) | monoclinic | 3.64 | 0.0724 | -3.549 | 3.87 |
| P42/mnm (No. 136) | tetragonal | 3.44 | 0.0791 | -1.699 | — |
| C2/c (No. 15) | monoclinic | 3.34 | 0.0793 | -1.699 | — |
| P21/c (No. 14) | monoclinic | 3.31 | 0.0944 | -3.527 | 4.18 |
Applications
Where BaCa2I6 is used.
Frequently Asked Questions
Common questions about BaCa2I6, answered from cross-validated data.
What is BaCa2I6?
BaCa2I6 is a metastable, insulating iodide compound composed of barium, calcium, and iodine.
What is BaCa2I6 used for?
What is the band gap of BaCa2I6?
Is BaCa2I6 a metal, semiconductor, or insulator?
Is BaCa2I6 thermodynamically stable?
What is the crystal structure of BaCa2I6?
What is the density of BaCa2I6?
How many polymorphs of BaCa2I6 are known?
What elements does BaCa2I6 contain?
Where does the data for BaCa2I6 come from?
How It Compares
As a metastable iodide, BaCa2I6 occupies a specialized niche in materials science, serving as a model for exploring the structural complexity and stability limits of halide-based insulators.
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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