Rb3FeO3
Rubidium ferrate is a complex oxide containing iron in a formal oxidation state. It is primarily studied in academic research settings to understand the structural and electronic properties of alkali metal ferrates.
Overview
Key Properties
Cross-validated computational properties for Rb3FeO3, 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.
0.49–2.27 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.
24
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Rb3FeO3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.49 | 0.0000 | -5.338 | 4.27 |
| P21/c (No. 14) | monoclinic | 0.59 | 0.0123 | -5.326 | 4.21 |
| P21/c (No. 14) | monoclinic | 2.05 | 0.0222 | -5.316 | 3.84 |
| P21/c (No. 14) | monoclinic | 2.27 | 0.0523 | -5.286 | 4.01 |
| P21/c (No. 14) | monoclinic | 1.13 | 0.1098 | -5.228 | 3.36 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.18 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.97 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.05 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.14 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.36 |
Uses
Applications
Where Rb3FeO3 is used.
Solid-state chemistry researchFundamental materials science studies
Reference
Frequently Asked Questions
Common questions about Rb3FeO3, answered from cross-validated data.
What is Rb3FeO3?
Rubidium ferrate is a complex oxide containing iron in a formal oxidation state. It is primarily studied in academic research settings to understand the structural and electronic properties of alkali metal ferrates.
More questions
What is Rb3FeO3 used for?
Rb3FeO3 is used in solid-state chemistry research and fundamental materials science studies.
What is the band gap of Rb3FeO3?
Rb3FeO3 has a DFT-computed band gap of 0.49–2.27 eV across 24 reported structures.
Is Rb3FeO3 a metal, semiconductor, or insulator?
With a band gap up to 2.27 eV it is a semiconductor.
Is Rb3FeO3 thermodynamically stable?
Yes — Rb3FeO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Rb3FeO3?
The lowest-energy reported polymorph of Rb3FeO3 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Rb3FeO3?
The computed density of the ground-state structure of Rb3FeO3 is 4.27 g/cm³.
How many polymorphs of Rb3FeO3 are known?
24 structures of Rb3FeO3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Rb3FeO3 contain?
Rb3FeO3 contains Fe, O, and Rb (3 elements).
Where does the data for Rb3FeO3 come from?
Rb3FeO3 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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