BaLaI5
BaLaI5 is a metastable semiconducting ternary iodide compound utilized primarily in fundamental materials research.
About BaLaI5
BaLaI5 is a complex ternary iodide composed of barium, lanthanum, and iodine. As a semiconducting material, it represents a specialized niche within halide chemistry, offering unique electronic characteristics that distinguish it from simple binary salts.
Despite its metastable nature, the compound has been the subject of significant structural investigation, appearing across multiple materials databases. Its existence in various configurations highlights the intricate bonding environments possible within heavy-metal iodide systems.
Key Properties
Cross-validated computational properties for BaLaI5, 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 BaLaI5. 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 BaLaI5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.11 | 0.0000 | -1.730 | — |
| P21/m (No. 11) | monoclinic | 2.35 | 0.0260 | -3.967 | 4.46 |
| P1 (No. 1) | triclinic | 2.13 | 0.0426 | -3.950 | 5.22 |
| C2/c (No. 15) | monoclinic | 2.10 | 0.0430 | -3.950 | 5.16 |
| P21/c (No. 14) | monoclinic | 2.57 | 0.0586 | -3.934 | 4.57 |
| P21/c (No. 14) | monoclinic | 2.70 | 0.0628 | -3.930 | 3.80 |
| P21 (No. 4) | monoclinic | 2.49 | 0.0681 | -3.925 | 4.53 |
| C2/c (No. 15) | monoclinic | 2.66 | 0.0692 | -3.924 | 3.74 |
| P21/c (No. 14) | monoclinic | 2.58 | 0.0773 | -3.916 | 4.47 |
| P21/c (No. 14) | monoclinic | 2.63 | 0.0805 | -3.913 | 4.35 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.74 |
Applications
Where BaLaI5 is used.
Frequently Asked Questions
Common questions about BaLaI5, answered from cross-validated data.
What is BaLaI5?
BaLaI5 is a metastable semiconducting ternary iodide compound utilized primarily in fundamental materials research.
What is BaLaI5 used for?
What is the band gap of BaLaI5?
Is BaLaI5 a metal, semiconductor, or insulator?
Is BaLaI5 thermodynamically stable?
What is the crystal structure of BaLaI5?
What is the density of BaLaI5?
How many polymorphs of BaLaI5 are known?
What elements does BaLaI5 contain?
Where does the data for BaLaI5 come from?
How It Compares
As a unique ternary halide, BaLaI5 occupies a specialized position in materials science where its metastability makes it a fascinating subject for synthesis and phase stability studies compared to more conventional, highly stable ionic compounds.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze BaLaI5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →