BaSO4
barite · baryte, heavy spar
BaSO4 is a dense, chemically stable sulfate mineral widely utilized as a weighting agent in drilling fluids and as a radiocontrast medium in medicine.
About barite
BaSO4 is a highly stable inorganic compound that exhibits insulating electronic characteristics. Its robust nature and chemical inertness make it a fundamental material in various industrial and scientific applications where structural integrity is paramount. Due to its high density and relative abundance, this compound is frequently utilized in processes requiring heavy, stable minerals. It remains a cornerstone material in geological and manufacturing contexts, valued for its resistance to chemical degradation.
Key Properties
Cross-validated computational properties for barite, 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 BaSO4. 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 BaSO4, 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. |
|---|---|---|---|---|---|
| — | — | 6.39 | 0.0000 | -2.566 | — |
| Pnma (No. 62) | orthorhombic | 6.19 | 0.0000 | -2.376 | — |
| Pnma (No. 62) | orthorhombic | 5.96 | 0.0000 | -7.015 | 4.42 |
| Pnma (No. 62) | orthorhombic | 6.49 | 0.0073 | -2.369 | — |
| — | — | 6.07 | 0.0256 | -2.541 | — |
| — | — | 6.27 | 0.0389 | -2.527 | — |
| P212121 (No. 19) | orthorhombic | 5.81 | 0.0474 | -6.968 | 4.35 |
| — | — | 5.86 | 0.0776 | -2.489 | — |
| F-43m (No. 216) | cubic | 4.50 | 0.1321 | -6.883 | 3.83 |
| — | — | 4.87 | 0.1338 | -2.432 | — |
| F-43m (No. 216) | cubic | 4.33 | 0.1583 | -2.218 | — |
| F-43m (No. 216) | cubic | 4.56 | 0.1704 | -2.206 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaSO4.
Applications
Where barite is used.
Frequently Asked Questions
Common questions about barite, answered from cross-validated data.
What is BaSO4?
BaSO4 is a dense, chemically stable sulfate mineral widely utilized as a weighting agent in drilling fluids and as a radiocontrast medium in medicine.
What is BaSO4 used for?
What is the band gap of BaSO4?
Is BaSO4 a metal, semiconductor, or insulator?
Is BaSO4 thermodynamically stable?
What is the crystal structure of BaSO4?
How many polymorphs of BaSO4 are known?
How is BaSO4 synthesized?
What elements does BaSO4 contain?
Where does the data for BaSO4 come from?
How It Compares
As a thermodynamically stable mineral, BaSO4 serves as a benchmark for stability within its chemical class, often setting the standard for inert, wide-gap insulating compounds used in high-performance applications.
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)
- 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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