Se12Sr4Zr4
Se12Sr4Zr4 is a metastable, semiconducting ternary compound composed of strontium, zirconium, and selenium.
About Se12Sr4Zr4
Se12Sr4Zr4 is a complex chalcogenide compound characterized by its semiconducting electronic nature. As a metastable material, it represents a specific structural arrangement of strontium, zirconium, and selenium that exists in a delicate energy landscape, making it a subject of interest for fundamental solid-state chemistry studies.
Its existence is supported by multiple reported structural configurations across various databases, highlighting its role as a distinct phase in the broader landscape of ternary selenides. Researchers investigate such metastable phases to better understand the synthesis conditions required to stabilize complex inorganic frameworks for future technological exploration.
Key Properties
Cross-validated computational properties for Se12Sr4Zr4, 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 Se12Sr4Zr4, 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 | 0.17 | 0.0271 | -18.028 | 5.21 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 5.22 |
| — | — | — | — | — | 5.22 |
| — | — | — | — | — | 5.22 |
Frequently Asked Questions
Common questions about Se12Sr4Zr4, answered from cross-validated data.
What is Se12Sr4Zr4?
Se12Sr4Zr4 is a metastable, semiconducting ternary compound composed of strontium, zirconium, and selenium.
What is the band gap of Se12Sr4Zr4?
Is Se12Sr4Zr4 a metal, semiconductor, or insulator?
Is Se12Sr4Zr4 thermodynamically stable?
What is the crystal structure of Se12Sr4Zr4?
What is the density of Se12Sr4Zr4?
How many polymorphs of Se12Sr4Zr4 are known?
What elements does Se12Sr4Zr4 contain?
Where does the data for Se12Sr4Zr4 come from?
How It Compares
As a unique ternary selenide, Se12Sr4Zr4 occupies a niche position within the broader class of strontium-zirconium-selenium compounds. Unlike more common binary selenides, this material demonstrates the structural complexity often found in metastable phases, serving as a valuable case study for how specific stoichiometry influences electronic properties in non-equilibrium systems.
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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