SrSO4
Celestine · Celestite, Strontium sulfate
SrSO4 is a stable, insulating strontium sulfate mineral widely recognized for its structural consistency and geological abundance.
About Celestine
SrSO4 is a robust, thermodynamically stable inorganic compound that exists as a wide-gap insulator. Its structural integrity is underscored by its presence on the convex hull, reflecting a highly favorable energetic state that supports its prevalence in geological and synthetic contexts.
Due to its insulating nature and stability, this compound is frequently studied for its diverse structural arrangements. With numerous documented configurations across multiple databases, it serves as a foundational reference point for understanding sulfate-based material systems.
Key Properties
Cross-validated computational properties for Celestine, 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 SrSO4. 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 SrSO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 6.52 | 0.0000 | -2.357 | — |
| — | — | 6.33 | 0.0000 | -2.554 | — |
| Pnma (No. 62) | orthorhombic | 5.92 | 0.0000 | -6.953 | 3.98 |
| — | — | 6.21 | 0.0007 | -2.553 | — |
| — | — | 6.40 | 0.0091 | -2.545 | — |
| — | — | 6.53 | 0.0094 | -2.545 | — |
| Pnma (No. 62) | orthorhombic | 5.63 | 0.0265 | -6.926 | 3.47 |
| — | — | 6.16 | 0.0357 | -2.518 | — |
| — | — | 6.36 | 0.0414 | -2.513 | — |
| F-43m (No. 216) | cubic | 3.92 | 0.2171 | -6.736 | 3.24 |
| — | — | 4.26 | 0.2255 | -2.329 | — |
| F-43m (No. 216) | cubic | 4.02 | 0.2628 | -2.095 | — |
Applications
Where Celestine is used.
Patent Landscape
1 patent reference SrSO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11211627 | Electrochemical cell including cathode with main phase of perovskite oxide and second phase of SrSO4 and (Co, | — | — |
Frequently Asked Questions
Common questions about Celestine, answered from cross-validated data.
What is SrSO4?
SrSO4 is a stable, insulating strontium sulfate mineral widely recognized for its structural consistency and geological abundance.
What is SrSO4 used for?
What is the band gap of SrSO4?
Is SrSO4 a metal, semiconductor, or insulator?
Is SrSO4 thermodynamically stable?
What is the crystal structure of SrSO4?
How many polymorphs of SrSO4 are known?
What elements does SrSO4 contain?
Where does the data for SrSO4 come from?
How It Compares
As a prominent sulfate mineral, SrSO4 represents a benchmark for stability within its class. It is distinguished by its reliable thermodynamic profile and consistent insulating behavior, making it a primary subject for researchers investigating the fundamental properties of alkaline earth metal sulfates.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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