CaS3Zr
CaS3Zr is a metastable semiconducting ternary sulfide compound composed of calcium, sulfur, and zirconium.
About CaS3Zr
CaS3Zr is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized configuration of calcium, sulfur, and zirconium atoms that occupies a distinct niche in solid-state chemistry.
Its existence is documented through multiple structural reports across various databases, highlighting its interest to researchers studying complex chalcogenide systems. This compound serves as a subject of investigation for those exploring non-equilibrium material phases.
Key Properties
Cross-validated computational properties for CaS3Zr, 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 CaS3Zr, 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 | 1.19 | 0.0366 | -6.625 | 3.35 |
| — | — | — | — | — | 3.07 |
| — | — | — | — | — | 3.07 |
| — | — | — | — | — | — |
Frequently Asked Questions
Common questions about CaS3Zr, answered from cross-validated data.
What is CaS3Zr?
CaS3Zr is a metastable semiconducting ternary sulfide compound composed of calcium, sulfur, and zirconium.
What is the band gap of CaS3Zr?
Is CaS3Zr a metal, semiconductor, or insulator?
Is CaS3Zr thermodynamically stable?
What is the crystal structure of CaS3Zr?
What is the density of CaS3Zr?
How many polymorphs of CaS3Zr are known?
What elements does CaS3Zr contain?
Where does the data for CaS3Zr come from?
How It Compares
As a unique ternary sulfide, CaS3Zr functions as a specialized candidate for exploring structural diversity in complex chalcogenide systems where metastable phases offer distinct electronic properties compared to their more common, thermodynamically stable counterparts.
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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