Ba10Cl4O18Ru4
Ba10Cl4O18Ru4 is a thermodynamically stable, semimetallic quaternary compound composed of barium, chlorine, oxygen, and ruthenium.
About Ba10Cl4O18Ru4
Ba10Cl4O18Ru4 is a complex inorganic compound featuring a precise arrangement of barium, chlorine, oxygen, and ruthenium. Its structural integrity is confirmed by its status as a thermodynamically stable phase, positioning it as a robust candidate for advanced materials research.
The material exhibits a semimetallic electronic character, characterized by a near-zero gap. This electronic profile makes it a subject of interest for fundamental studies into how transition metal oxides and halides interact within a single crystalline lattice to influence conductivity.
Key Properties
Cross-validated computational properties for Ba10Cl4O18Ru4, 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 Ba10Cl4O18Ru4, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -6.752 | 4.93 |
| Pnma (No. 62) | orthorhombic | 0.06 | 0.0444 | -6.708 | 5.58 |
| P63/mmc (No. 194) | — | — | — | — | — |
| — | — | — | — | — | 3.81 |
Applications
Where Ba10Cl4O18Ru4 is used.
Frequently Asked Questions
Common questions about Ba10Cl4O18Ru4, answered from cross-validated data.
What is Ba10Cl4O18Ru4?
Ba10Cl4O18Ru4 is a thermodynamically stable, semimetallic quaternary compound composed of barium, chlorine, oxygen, and ruthenium.
What is Ba10Cl4O18Ru4 used for?
What is the band gap of Ba10Cl4O18Ru4?
Is Ba10Cl4O18Ru4 a metal, semiconductor, or insulator?
Is Ba10Cl4O18Ru4 thermodynamically stable?
What is the crystal structure of Ba10Cl4O18Ru4?
What is the density of Ba10Cl4O18Ru4?
How many polymorphs of Ba10Cl4O18Ru4 are known?
What elements does Ba10Cl4O18Ru4 contain?
Where does the data for Ba10Cl4O18Ru4 come from?
How It Compares
As a unique inorganic phase, Ba10Cl4O18Ru4 represents a specialized structural motif within the broader landscape of complex ruthenium-based oxides. Unlike more common binary or ternary oxides, this quaternary compound demonstrates that stable, complex architectures can be achieved through the strategic inclusion of halide anions, providing a distinct structural framework compared to simpler ruthenium-containing systems.
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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