Fe4Rb12S12
This compound is a complex sulfide containing iron, rubidium, and sulfur. It is primarily studied in academic research settings for its structural properties and potential electronic characteristics.
FeRbS
Overview
Key Properties
Cross-validated computational properties for Fe4Rb12S12, 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.
0.07 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe4Rb12S12, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0000 | -4.513 | 3.12 |
| P21/c (No. 14) | monoclinic | 0.07 | 0.0024 | -4.510 | 3.14 |
| — | — | — | — | — | 3.02 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 2.66 |
| Cmce (No. 64) | — | — | — | — | — |
Uses
Applications
Where Fe4Rb12S12 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Fe4Rb12S12, answered from cross-validated data.
What is Fe4Rb12S12?
This compound is a complex sulfide containing iron, rubidium, and sulfur. It is primarily studied in academic research settings for its structural properties and potential electronic characteristics.
More questions
What is Fe4Rb12S12 used for?
Fe4Rb12S12 is used in solid-state chemistry research and materials science exploration.
What is the band gap of Fe4Rb12S12?
Fe4Rb12S12 has a DFT-computed band gap of 0.07 eV across 6 reported structures.
Is Fe4Rb12S12 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Fe4Rb12S12 thermodynamically stable?
Yes — Fe4Rb12S12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe4Rb12S12?
The lowest-energy reported polymorph of Fe4Rb12S12 is orthorhombic symmetry, space group Cmce (No. 64).
What is the density of Fe4Rb12S12?
The computed density of the ground-state structure of Fe4Rb12S12 is 3.12 g/cm³.
How many polymorphs of Fe4Rb12S12 are known?
6 structures of Fe4Rb12S12 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Fe4Rb12S12 contain?
Fe4Rb12S12 contains Fe, Rb, and S (3 elements).
Where does the data for Fe4Rb12S12 come from?
Fe4Rb12S12 data is cross-referenced from materials_project, omat24, aflow.
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).
Analyze Fe4Rb12S12 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →