BaCaI4
BaCaI4 is a metastable, wide-band-gap insulating compound composed of barium, calcium, and iodine.
About BaCaI4
BaCaI4 is an insulating quaternary halide that exhibits a wide-band-gap electronic structure. As a metastable phase, it represents a complex arrangement of barium, calcium, and iodine ions that requires specific synthesis conditions to stabilize.
This material is of significant interest in structural chemistry due to the high volume of reported configurations across various databases. Its unique composition makes it a subject of study for researchers investigating the interplay between alkaline earth metals and halides in solid-state systems.
Key Properties
Cross-validated computational properties for BaCaI4, aggregated across 4 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 BaCaI4. 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 BaCaI4, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 3.80 | 0.0275 | -3.615 | 4.20 |
| P2/m (No. 10) | monoclinic | 3.44 | 0.0290 | -3.614 | 3.79 |
| P2/c (No. 13) | monoclinic | 3.72 | 0.0429 | -1.766 | — |
| Imma (No. 74) | orthorhombic | 3.39 | 0.0513 | -3.591 | 3.76 |
| Cm (No. 8) | monoclinic | 3.27 | 0.0518 | -3.591 | 3.73 |
| Pnma (No. 62) | orthorhombic | 3.27 | 0.0519 | -3.591 | 3.73 |
| Pbcn (No. 60) | orthorhombic | 3.63 | 0.0611 | -3.582 | 3.96 |
| Pbcm (No. 57) | orthorhombic | 3.14 | 0.0643 | -3.578 | 4.35 |
| I41/a (No. 88) | tetragonal | 3.91 | 0.0664 | -3.576 | 3.99 |
| P2/m (No. 10) | monoclinic | 3.15 | 0.0670 | -1.742 | — |
| P21/c (No. 14) | monoclinic | 3.37 | 0.0689 | -3.574 | 3.80 |
| C2/c (No. 15) | monoclinic | 2.83 | 0.0690 | -3.574 | 4.44 |
Frequently Asked Questions
Common questions about BaCaI4, answered from cross-validated data.
What is BaCaI4?
BaCaI4 is a metastable, wide-band-gap insulating compound composed of barium, calcium, and iodine.
What is the band gap of BaCaI4?
Is BaCaI4 a metal, semiconductor, or insulator?
Is BaCaI4 thermodynamically stable?
What is the crystal structure of BaCaI4?
What is the density of BaCaI4?
How many polymorphs of BaCaI4 are known?
What elements does BaCaI4 contain?
Where does the data for BaCaI4 come from?
How It Compares
As a distinct quaternary halide, BaCaI4 occupies a specialized niche in materials science where its metastability and insulating nature distinguish it from more conventional, stable binary or ternary halides.
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)
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