S20Y8Zr4
This compound is a complex sulfide material containing yttrium and zirconium. It is primarily studied in materials science research for its structural properties and potential roles in advanced solid-state chemistry.
SYZr
Overview
Key Properties
Cross-validated computational properties for S20Y8Zr4, 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.
1.20 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for S20Y8Zr4, 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 | 1.20 | 0.0001 | -7.449 | 4.37 |
| — | — | — | — | — | 4.33 |
| — | — | — | — | — | 4.33 |
| Pnma (No. 62) | — | — | — | — | — |
Uses
Applications
Where S20Y8Zr4 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about S20Y8Zr4, answered from cross-validated data.
What is S20Y8Zr4?
This compound is a complex sulfide material containing yttrium and zirconium. It is primarily studied in materials science research for its structural properties and potential roles in advanced solid-state chemistry.
What is S20Y8Zr4 used for?
S20Y8Zr4 is used in materials science research and solid-state chemistry studies.
What is the band gap of S20Y8Zr4?
S20Y8Zr4 has a DFT-computed band gap of 1.20 eV across 4 reported structures.
Is S20Y8Zr4 a metal, semiconductor, or insulator?
With a band gap up to 1.20 eV it is a semiconductor.
Is S20Y8Zr4 thermodynamically stable?
Yes — S20Y8Zr4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of S20Y8Zr4?
The lowest-energy reported polymorph of S20Y8Zr4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of S20Y8Zr4?
The computed density of the ground-state structure of S20Y8Zr4 is 4.37 g/cm³.
How many polymorphs of S20Y8Zr4 are known?
4 structures of S20Y8Zr4 are reported across 3 databases, spanning 1 distinct space group.
What elements does S20Y8Zr4 contain?
S20Y8Zr4 contains S, Y, and Zr (3 elements).
Where does the data for S20Y8Zr4 come from?
S20Y8Zr4 data is cross-referenced from materials_project, omat24, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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