Rb12S16Ta4
Rb12S16Ta4 is a thermodynamically stable, semiconducting quaternary sulfide composed of rubidium, sulfur, and tantalum.
About Rb12S16Ta4
Rb12S16Ta4 is a complex quaternary sulfide featuring rubidium, sulfur, and tantalum. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural arrangement within its chemical system. Its electronic character is defined as semiconducting, which makes it a subject of interest for fundamental studies in solid-state physics and materials design. The compound is supported by multiple structural reports across major databases, highlighting its significance in the exploration of new chalcogenide phases. Its unique stoichiometry and bonding environment provide a distinct platform for investigating the interplay between alkali metal cations and transition metal-sulfur frameworks.
Key Properties
Cross-validated computational properties for Rb12S16Ta4, 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 Rb12S16Ta4, 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 | 2.90 | 0.0000 | -5.447 | 3.59 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 2.85 |
Applications
Where Rb12S16Ta4 is used.
Frequently Asked Questions
Common questions about Rb12S16Ta4, answered from cross-validated data.
What is Rb12S16Ta4?
Rb12S16Ta4 is a thermodynamically stable, semiconducting quaternary sulfide composed of rubidium, sulfur, and tantalum.
What is Rb12S16Ta4 used for?
What is the band gap of Rb12S16Ta4?
Is Rb12S16Ta4 a metal, semiconductor, or insulator?
Is Rb12S16Ta4 thermodynamically stable?
What is the crystal structure of Rb12S16Ta4?
What is the density of Rb12S16Ta4?
How many polymorphs of Rb12S16Ta4 are known?
What elements does Rb12S16Ta4 contain?
Where does the data for Rb12S16Ta4 come from?
How It Compares
As a unique quaternary phase, Rb12S16Ta4 serves as a benchmark for stability and electronic behavior within its specific chemical space, acting as a reference point for future synthetic efforts in the development of complex sulfide materials.
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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