Er4S12Sc4
Er4S12Sc4 is a semiconducting quaternary sulfide compound that is considered thermodynamically stable enough for laboratory synthesis.
About Er4S12Sc4
Er4S12Sc4 is a quaternary sulfide compound composed of erbium, scandium, and sulfur. As a semiconducting material, it exhibits electronic characteristics that make it a subject of interest for fundamental solid-state research and potential optoelectronic applications.
This compound is identified as a near-hull phase, suggesting it is thermodynamically accessible and likely synthesizable under appropriate experimental conditions. Its structural diversity, evidenced by multiple reported configurations across databases, highlights its complexity as a chalcogenide material.
Key Properties
Cross-validated computational properties for Er4S12Sc4, 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 Er4S12Sc4, 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 | 1.58 | 0.0125 | -16.142 | 4.88 |
| Pna21 (No. 33) | orthorhombic | 1.76 | 0.0173 | -16.137 | 4.85 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.69 |
Applications
Where Er4S12Sc4 is used.
Frequently Asked Questions
Common questions about Er4S12Sc4, answered from cross-validated data.
What is Er4S12Sc4?
Er4S12Sc4 is a semiconducting quaternary sulfide compound that is considered thermodynamically stable enough for laboratory synthesis.
What is Er4S12Sc4 used for?
What is the band gap of Er4S12Sc4?
Is Er4S12Sc4 a metal, semiconductor, or insulator?
Is Er4S12Sc4 thermodynamically stable?
What is the crystal structure of Er4S12Sc4?
What is the density of Er4S12Sc4?
How many polymorphs of Er4S12Sc4 are known?
What elements does Er4S12Sc4 contain?
Where does the data for Er4S12Sc4 come from?
How It Compares
As a quaternary sulfide, Er4S12Sc4 represents a specialized niche in inorganic materials science where the combination of rare-earth and transition metal elements allows for unique crystal lattice arrangements. While it shares the general characteristics of complex metal sulfides, its specific stoichiometry and electronic behavior distinguish it as a unique candidate for further experimental exploration.
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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