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.
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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.95 | 0.0000 | -7.015 | 4.42 |
| P212121 (No. 19) | orthorhombic | 5.81 | 0.0474 | -6.968 | 4.35 |
| F-43m (No. 216) | cubic | 4.51 | 0.1321 | -6.883 | 3.83 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.1926 | -6.113 | 3.89 |
| C2/c (No. 15) | monoclinic | 0.16 | 0.5215 | -6.081 | 3.50 |
| F-43m (No. 216) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| F-43m (No. 216) | Cubic | — | — | — | 3.83 |
| F-43m (No. 216) | Cubic | — | — | — | 4.08 |
| F-43m (No. 216) | Cubic | — | — | — | 3.90 |
| Pnma (No. 62) | — | — | — | — | — |
| P212121 (No. 19) | Orthorhombic | — | — | — | 4.44 |
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?
What is the density of BaSO4?
How many polymorphs of BaSO4 are known?
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
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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