CaLaI5
CaLaI5 is a semiconducting ternary iodide compound that is considered thermodynamically accessible for synthesis.
About CaLaI5
CaLaI5 is a complex iodide compound featuring calcium and lanthanum. As a semiconducting material, it represents an interesting niche in inorganic chemistry, particularly for applications requiring specific electronic properties in halide-based systems.
The compound is characterized as a near-hull phase, indicating that it is thermodynamically competitive and likely synthesizable under appropriate laboratory conditions. Its existence across multiple structural configurations suggests a flexible lattice architecture that warrants further experimental investigation.
Key Properties
Cross-validated computational properties for CaLaI5, 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.
Reported Structures
Lowest-energy structures reported for CaLaI5, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.89 | 0.0245 | -3.914 | 4.32 |
| Cmcm (No. 63) | orthorhombic | 2.19 | 0.0251 | -3.913 | 4.42 |
| Cmcm (No. 63) | orthorhombic | 2.22 | 0.0725 | -3.866 | 4.07 |
| Pnma (No. 62) | orthorhombic | 2.15 | 0.0754 | -3.863 | 4.09 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.42 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.40 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.40 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.09 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.10 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.12 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.07 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.12 |
Applications
Where CaLaI5 is used.
Frequently Asked Questions
Common questions about CaLaI5, answered from cross-validated data.
What is CaLaI5?
CaLaI5 is a semiconducting ternary iodide compound that is considered thermodynamically accessible for synthesis.
What is CaLaI5 used for?
What is the band gap of CaLaI5?
Is CaLaI5 a metal, semiconductor, or insulator?
Is CaLaI5 thermodynamically stable?
What is the crystal structure of CaLaI5?
What is the density of CaLaI5?
How many polymorphs of CaLaI5 are known?
What elements does CaLaI5 contain?
Where does the data for CaLaI5 come from?
How It Compares
As a unique iodide-based inorganic compound, CaLaI5 occupies a specialized position in materials science where its specific stoichiometry distinguishes it from more common binary or ternary halide salts. It serves as a candidate for exploring complex coordination environments in lanthanum-containing systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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