Rb4CO4
Rb4CO4 is a semiconducting rubidium-based compound known for its structural complexity and metastable nature.
About Rb4CO4
Rb4CO4 is a complex rubidium-based compound characterized by its semiconducting electronic nature. As a material that exists above the thermodynamic hull, it represents a metastable phase that is of significant interest for researchers studying high-pressure chemistry and unconventional bonding environments.
Due to its unique compositional makeup, this compound serves as a subject of extensive structural investigation. With numerous reported configurations across multiple databases, it provides a valuable case study for understanding the stability limits of alkali metal oxy-compounds.
Key Properties
Cross-validated computational properties for Rb4CO4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Rb4CO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Rb4CO4, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 1.64 | 0.1578 | -1.489 | — |
| P21 (No. 4) | monoclinic | 1.45 | 0.1957 | -5.232 | 3.97 |
| C2 (No. 5) | monoclinic | 1.63 | 0.1958 | -1.451 | — |
| I222 (No. 23) | orthorhombic | 2.00 | 0.1997 | -1.447 | — |
| I222 (No. 23) | orthorhombic | 1.54 | 0.2005 | -5.227 | 3.71 |
| — | — | 1.10 | 0.2024 | -1.447 | — |
| I-42m (No. 121) | tetragonal | 0.94 | 0.2025 | -5.225 | 3.10 |
| I-42m (No. 121) | tetragonal | 2.41 | 0.2039 | -1.443 | — |
| C2 (No. 5) | monoclinic | 1.44 | 0.2040 | -5.224 | 3.70 |
| — | — | 1.91 | 0.2041 | -1.446 | — |
| — | — | 1.97 | 0.2041 | -1.446 | — |
| I-42m (No. 121) | tetragonal | 1.72 | 0.2070 | -5.221 | 3.75 |
Applications
Where Rb4CO4 is used.
Frequently Asked Questions
Common questions about Rb4CO4, answered from cross-validated data.
What is Rb4CO4?
Rb4CO4 is a semiconducting rubidium-based compound known for its structural complexity and metastable nature.
What is Rb4CO4 used for?
What is the band gap of Rb4CO4?
Is Rb4CO4 a metal, semiconductor, or insulator?
Is Rb4CO4 thermodynamically stable?
What is the crystal structure of Rb4CO4?
What is the density of Rb4CO4?
How many polymorphs of Rb4CO4 are known?
What elements does Rb4CO4 contain?
Where does the data for Rb4CO4 come from?
How It Compares
As a specialized compound, Rb4CO4 occupies a distinct niche within the broader landscape of alkali metal carbon-oxygen systems. While it lacks direct structural siblings in this specific classification, it serves as a critical reference point for exploring the limits of thermodynamic stability in complex ionic lattices.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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