BaCO3
Barium carbonate · Witherite
Barium carbonate is a white, odorless inorganic compound that occurs naturally as the mineral witherite. It is widely utilized in industrial manufacturing processes, particularly as a key ingredient in the production of specialty glass, ceramics, and various barium-based chemicals.
Key Properties
Cross-validated computational properties for Barium carbonate, 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 BaCO3, 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 | 4.40 | 0.0000 | -7.882 | 4.24 |
| P21 (No. 4) | monoclinic | 4.47 | 0.0132 | -7.868 | 3.97 |
| P21/m (No. 11) | monoclinic | 4.44 | 0.0155 | -7.866 | 4.14 |
| R3m (No. 160) | trigonal | 4.36 | 0.0218 | -7.860 | 4.36 |
| C2/m (No. 12) | monoclinic | 4.03 | 0.0338 | -7.848 | 3.91 |
| P21/m (No. 11) | monoclinic | 4.35 | 0.0354 | -7.846 | 4.33 |
| Imm2 (No. 44) | orthorhombic | 4.18 | 0.0439 | -7.838 | 3.93 |
| R32 (No. 155) | trigonal | 4.14 | 0.0491 | -7.832 | 3.68 |
| R-3c (No. 167) | trigonal | 4.16 | 0.0499 | -7.832 | 3.70 |
| Pnn2 (No. 34) | orthorhombic | 4.10 | 0.0758 | -7.806 | 3.78 |
| P63/mmc (No. 194) | hexagonal | 3.98 | 0.1045 | -7.777 | 4.38 |
| P21/c (No. 14) | monoclinic | 0.86 | 0.6394 | -7.004 | 3.93 |
Applications
Where Barium carbonate is used.
Frequently Asked Questions
Common questions about Barium carbonate, answered from cross-validated data.
What is BaCO3?
Barium carbonate is a white, odorless inorganic compound that occurs naturally as the mineral witherite. It is widely utilized in industrial manufacturing processes, particularly as a key ingredient in the production of specialty glass, ceramics, and various barium-based chemicals.
What is BaCO3 used for?
What is the band gap of BaCO3?
Is BaCO3 a metal, semiconductor, or insulator?
Is BaCO3 thermodynamically stable?
What is the crystal structure of BaCO3?
What is the density of BaCO3?
How many polymorphs of BaCO3 are known?
What elements does BaCO3 contain?
Where does the data for BaCO3 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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