SrHClO
SrHClO is a thermodynamically stable, wide-gap insulating compound composed of strontium, hydrogen, chlorine, and oxygen.
About SrHClO
SrHClO is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. Positioned on the convex hull, this material represents a robust structural configuration that has been identified across multiple independent database entries.
Its unique composition of strontium, hydrogen, chlorine, and oxygen makes it an intriguing subject for materials science research. By maintaining structural integrity under standard conditions, it serves as a reliable candidate for exploring specialized chemical environments and potential technological applications.
Key Properties
Cross-validated computational properties for SrHClO, 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 SrHClO. 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 SrHClO, 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. |
|---|---|---|---|---|---|
| — | — | 5.29 | 0.0000 | -2.333 | — |
| P63mc (No. 186) | hexagonal | 5.21 | 0.0000 | -2.245 | — |
| — | — | 4.89 | 0.0374 | -2.295 | — |
| — | — | 4.97 | 0.0382 | -2.294 | — |
| P63mc (No. 186) | hexagonal | 4.98 | 0.1017 | -5.276 | 3.05 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.05 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.06 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.11 |
Frequently Asked Questions
Common questions about SrHClO, answered from cross-validated data.
What is SrHClO?
SrHClO is a thermodynamically stable, wide-gap insulating compound composed of strontium, hydrogen, chlorine, and oxygen.
What is the band gap of SrHClO?
Is SrHClO a metal, semiconductor, or insulator?
Is SrHClO thermodynamically stable?
What is the crystal structure of SrHClO?
How many polymorphs of SrHClO are known?
What elements does SrHClO contain?
Where does the data for SrHClO come from?
How It Compares
As a unique inorganic entity, SrHClO occupies a distinct niche in materials databases. Without direct structural siblings, it stands as a standalone reference point for understanding the interplay between alkaline earth metals and mixed-anion frameworks in stable, insulating systems.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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