IMoO6Rb
IMoO6Rb is a stable, semiconducting quaternary inorganic compound containing iodine, molybdenum, oxygen, and rubidium.
About IMoO6Rb
IMoO6Rb is a complex inorganic compound composed of iodine, molybdenum, oxygen, and rubidium. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement that maintains integrity under standard conditions.
This material exhibits semiconducting electronic properties, making it an intriguing candidate for research into functional materials. Its unique combination of heavy elements and transition metal oxides suggests potential utility in specialized electronic or optoelectronic device development.
Key Properties
Cross-validated computational properties for IMoO6Rb, 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 IMoO6Rb. 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 IMoO6Rb, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.61 | 0.0000 | -6.419 | 4.36 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.16 |
Applications
Where IMoO6Rb is used.
Frequently Asked Questions
Common questions about IMoO6Rb, answered from cross-validated data.
What is IMoO6Rb?
IMoO6Rb is a stable, semiconducting quaternary inorganic compound containing iodine, molybdenum, oxygen, and rubidium.
What is IMoO6Rb used for?
What is the band gap of IMoO6Rb?
Is IMoO6Rb a metal, semiconductor, or insulator?
Is IMoO6Rb thermodynamically stable?
What is the crystal structure of IMoO6Rb?
What is the density of IMoO6Rb?
How many polymorphs of IMoO6Rb are known?
What elements does IMoO6Rb contain?
Where does the data for IMoO6Rb come from?
How It Compares
As a distinct quaternary compound, IMoO6Rb occupies a unique niche within inorganic materials science. It serves as a representative example of how complex stoichiometric combinations can achieve thermodynamic stability, providing a baseline for exploring the electronic behavior of similar rubidium-molybdenum-iodine systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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