CaSiSr
CaSiSr is a thermodynamically stable, semiconducting ternary compound containing calcium, silicon, and strontium.
About CaSiSr
CaSiSr is a ternary intermetallic compound composed of calcium, silicon, and strontium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these alkaline earth elements and silicon. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating new functional materials that bridge the gap between metallic and insulating behaviors. The existence of multiple reported structures across various databases highlights its structural versatility and the complexity of its bonding environment. This compound is primarily studied for its fundamental role in materials science, particularly in understanding how the substitution of heavy alkaline earth metals influences the electronic properties of silicon-based frameworks. Its stability suggests potential for integration into specialized electronic or optoelectronic applications where precise control over carrier transport is required.
Key Properties
Cross-validated computational properties for CaSiSr, 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 CaSiSr. 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 CaSiSr, 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 | 0.42 | 0.0000 | -10.846 | 2.84 |
| F-43m (No. 216) | cubic | 0.45 | 0.7081 | -10.137 | 2.68 |
| No. 0 | unknown | — | — | — | 1.32 |
| No. 0 | unknown | — | — | — | 1.23 |
| — | — | — | — | — | 2.70 |
| — | — | — | — | — | 2.70 |
| F-43m (No. 216) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.54 |
Applications
Where CaSiSr is used.
Frequently Asked Questions
Common questions about CaSiSr, answered from cross-validated data.
What is CaSiSr?
CaSiSr is a thermodynamically stable, semiconducting ternary compound containing calcium, silicon, and strontium.
What is CaSiSr used for?
What is the band gap of CaSiSr?
Is CaSiSr a metal, semiconductor, or insulator?
Is CaSiSr thermodynamically stable?
What is the crystal structure of CaSiSr?
What is the density of CaSiSr?
How many polymorphs of CaSiSr are known?
What elements does CaSiSr contain?
Where does the data for CaSiSr come from?
How It Compares
As a unique ternary phase, CaSiSr occupies a distinct position within the landscape of alkaline earth silicides, serving as a foundational example of how combining different group two elements with silicon can yield stable, semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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