Sr4Cl6O
Sr4Cl6O is a stable, insulating oxyhalide compound composed of strontium, chlorine, and oxygen.
About Sr4Cl6O
Sr4Cl6O is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the strontium-based oxyhalide family, it maintains a robust structural framework that positions it as a stable candidate for specialized material investigations.
Its presence on the convex hull indicates that this phase is energetically favorable, making it a reliable subject for structural analysis. The compound is primarily utilized in fundamental research to explore the interplay between alkaline earth metals and halide-oxide anionic networks.
Key Properties
Cross-validated computational properties for Sr4Cl6O, 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 Sr4Cl6O. 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 Sr4Cl6O, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 4.87 | 0.0000 | -2.752 | — |
| — | — | 4.72 | 0.0001 | -2.814 | — |
| P63mc (No. 186) | hexagonal | 4.56 | 0.2945 | -4.706 | 3.40 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.31 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.39 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.45 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.39 |
Applications
Where Sr4Cl6O is used.
Frequently Asked Questions
Common questions about Sr4Cl6O, answered from cross-validated data.
What is Sr4Cl6O?
Sr4Cl6O is a stable, insulating oxyhalide compound composed of strontium, chlorine, and oxygen.
What is Sr4Cl6O used for?
What is the band gap of Sr4Cl6O?
Is Sr4Cl6O a metal, semiconductor, or insulator?
Is Sr4Cl6O thermodynamically stable?
What is the crystal structure of Sr4Cl6O?
How many polymorphs of Sr4Cl6O are known?
What elements does Sr4Cl6O contain?
Where does the data for Sr4Cl6O come from?
How It Compares
As a thermodynamically stable oxyhalide, Sr4Cl6O serves as a benchmark for structural integrity within its class. While it lacks direct siblings in this specific dataset, its ability to maintain a stable crystalline arrangement distinguishes it as a foundational example of how oxygen and chlorine can coexist within a strontium-rich lattice.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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