CaLi2Sr
CaLi2Sr is a semiconducting ternary intermetallic compound that is thermodynamically unstable.
About CaLi2Sr
CaLi2Sr is a ternary intermetallic compound composed of calcium, lithium, and strontium. It exhibits semiconducting electronic behavior, marking it as a subject of interest for researchers investigating the interplay between alkaline earth metals and alkali metals in solid-state structures. Due to its position above the thermodynamic hull, this material is considered likely unstable under standard conditions. Despite this, it remains a notable entry in structural databases, with multiple reported configurations that provide insight into the complex bonding environments possible for this combination of elements.
Key Properties
Cross-validated computational properties for CaLi2Sr, 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.
Reported Structures
Lowest-energy structures reported for CaLi2Sr, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.52 | 1.2183 | -5.536 | 0.14 |
| — | — | — | — | — | 1.46 |
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Frequently Asked Questions
Common questions about CaLi2Sr, answered from cross-validated data.
What is CaLi2Sr?
CaLi2Sr is a semiconducting ternary intermetallic compound that is thermodynamically unstable.
What is the band gap of CaLi2Sr?
Is CaLi2Sr a metal, semiconductor, or insulator?
Is CaLi2Sr thermodynamically stable?
What is the crystal structure of CaLi2Sr?
What is the density of CaLi2Sr?
How many polymorphs of CaLi2Sr are known?
What elements does CaLi2Sr contain?
Where does the data for CaLi2Sr come from?
How It Compares
As a unique ternary phase, CaLi2Sr represents a specialized structural arrangement within the broader landscape of calcium-lithium-strontium intermetallics, serving as a case study for materials that exist in metastable or high-energy states.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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