Gd4S12Sc4
Gd4S12Sc4 is a stable, semiconducting ternary sulfide compound composed of gadolinium, scandium, and sulfur.
About Gd4S12Sc4
Gd4S12Sc4 is a complex sulfide compound containing gadolinium and scandium. It is recognized as a thermodynamically stable phase, appearing on the convex hull, which suggests a robust structural arrangement that resists decomposition under standard conditions.
As a semiconducting material, this compound is of interest for its electronic properties. Its existence across multiple reported structures indicates a versatile crystalline nature that is valuable for researchers investigating the interplay between rare-earth elements and sulfur in solid-state chemistry.
Key Properties
Cross-validated computational properties for Gd4S12Sc4, 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 Gd4S12Sc4, 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 | 1.18 | 0.0000 | -18.042 | 4.59 |
| — | — | — | — | — | 3.51 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where Gd4S12Sc4 is used.
Frequently Asked Questions
Common questions about Gd4S12Sc4, answered from cross-validated data.
What is Gd4S12Sc4?
Gd4S12Sc4 is a stable, semiconducting ternary sulfide compound composed of gadolinium, scandium, and sulfur.
What is Gd4S12Sc4 used for?
What is the band gap of Gd4S12Sc4?
Is Gd4S12Sc4 a metal, semiconductor, or insulator?
Is Gd4S12Sc4 thermodynamically stable?
What is the crystal structure of Gd4S12Sc4?
What is the density of Gd4S12Sc4?
How many polymorphs of Gd4S12Sc4 are known?
What elements does Gd4S12Sc4 contain?
Where does the data for Gd4S12Sc4 come from?
How It Compares
As a unique sulfide phase, Gd4S12Sc4 represents a specialized composition within the broader family of rare-earth scandium sulfides. It stands out due to its confirmed thermodynamic stability, providing a reliable baseline for studying the electronic behavior of ternary chalcogenides where gadolinium and scandium occupy distinct structural sites.
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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