Ba3CaI8
Ba3CaI8 is a metastable, semiconducting ternary iodide compound studied for its complex structural properties.
About Ba3CaI8
Ba3CaI8 is a complex iodide compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a specialized structural arrangement that offers unique opportunities for investigating halide-based material systems.
Its existence across multiple structural databases highlights its significance in solid-state chemistry. Researchers study this compound to better understand the interplay between alkaline earth cations and halide anions in forming intricate, non-equilibrium lattice architectures.
Key Properties
Cross-validated computational properties for Ba3CaI8, 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 Ba3CaI8. 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 Ba3CaI8, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 2.95 | 0.0464 | -3.628 | 4.36 |
| I4/mmm (No. 139) | tetragonal | 2.96 | 0.0799 | -1.775 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.42 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.36 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.43 |
Frequently Asked Questions
Common questions about Ba3CaI8, answered from cross-validated data.
What is Ba3CaI8?
Ba3CaI8 is a metastable, semiconducting ternary iodide compound studied for its complex structural properties.
What is the band gap of Ba3CaI8?
Is Ba3CaI8 a metal, semiconductor, or insulator?
Is Ba3CaI8 thermodynamically stable?
What is the crystal structure of Ba3CaI8?
What is the density of Ba3CaI8?
How many polymorphs of Ba3CaI8 are known?
What elements does Ba3CaI8 contain?
Where does the data for Ba3CaI8 come from?
How It Compares
As a unique iodide-based material, Ba3CaI8 serves as a distinct case study for metastable phase formation within inorganic halide chemistry. Unlike more common, highly stable halide salts, this compound demonstrates the structural complexity that can arise in ternary systems, providing a valuable reference point for predicting the behavior of similar alkaline earth iodide frameworks.
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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