Se20Sm8Zr4
Se20Sm8Zr4 is a thermodynamically stable semiconducting compound composed of selenium, samarium, and zirconium.
About Se20Sm8Zr4
Se20Sm8Zr4 is a complex chalcogenide compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of selenium, samarium, and zirconium atoms.
This material is of significant interest in solid-state chemistry due to its structural complexity and stability. Its electronic properties suggest potential utility in specialized semiconductor applications where precise control over charge carrier behavior is required.
Key Properties
Cross-validated computational properties for Se20Sm8Zr4, 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 Se20Sm8Zr4, 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 | 0.84 | 0.0000 | -21.189 | 6.76 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 6.16 |
Applications
Where Se20Sm8Zr4 is used.
Frequently Asked Questions
Common questions about Se20Sm8Zr4, answered from cross-validated data.
What is Se20Sm8Zr4?
Se20Sm8Zr4 is a thermodynamically stable semiconducting compound composed of selenium, samarium, and zirconium.
What is Se20Sm8Zr4 used for?
What is the band gap of Se20Sm8Zr4?
Is Se20Sm8Zr4 a metal, semiconductor, or insulator?
Is Se20Sm8Zr4 thermodynamically stable?
What is the crystal structure of Se20Sm8Zr4?
What is the density of Se20Sm8Zr4?
How many polymorphs of Se20Sm8Zr4 are known?
What elements does Se20Sm8Zr4 contain?
Where does the data for Se20Sm8Zr4 come from?
How It Compares
As a unique ternary chalcogenide, Se20Sm8Zr4 serves as a distinct example of how rare-earth and transition metal combinations can form stable, semiconducting architectures. While it currently stands as a singular entry in this specific compositional space, it provides a valuable benchmark for understanding the stability and electronic behavior of complex metal-selenium frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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