BaCO3
Witherite · barium carbonate
Barium carbonate is a stable, insulating inorganic compound widely used as a source of barium in the glass, ceramic, and electronics industries.
About Witherite
Barium carbonate is a naturally occurring mineral and a synthetically produced chemical compound characterized as a wide-band-gap insulator. Its high thermodynamic stability ensures it remains a reliable and consistent precursor in various high-temperature chemical processes. The compound is widely utilized in industrial applications ranging from the production of specialty glass and optical lenses to the synthesis of complex electroceramic materials. Its ability to act as a stable source of barium ions makes it indispensable in modern materials engineering.
Key Properties
Cross-validated computational properties for Witherite, aggregated across 5 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 BaCO3. 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 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 4.48 | 0.0000 | -2.371 | — |
| Pnma (No. 62) | orthorhombic | 4.40 | 0.0000 | -7.882 | 4.24 |
| R3m (No. 160) | trigonal | 4.83 | 0.0012 | -2.370 | — |
| — | — | 4.54 | 0.0033 | -2.512 | — |
| P21 (No. 4) | monoclinic | 4.47 | 0.0132 | -7.868 | 3.97 |
| P21/m (No. 11) | monoclinic | 4.98 | 0.0155 | -7.866 | 4.14 |
| C2/m (No. 12) | monoclinic | 4.31 | 0.0187 | -2.352 | — |
| R3m (No. 160) | trigonal | 4.42 | 0.0218 | -7.860 | 4.36 |
| — | — | 4.71 | 0.0225 | -2.493 | — |
| 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 |
Applications
Where Witherite is used.
Patent Landscape
1 patent reference BaCO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4226635 | Extended BaCO.sub.3 for brick scum prevention | — | — |
Frequently Asked Questions
Common questions about Witherite, answered from cross-validated data.
What is BaCO3?
Barium carbonate is a stable, insulating inorganic compound widely used as a source of barium in the glass, ceramic, and electronics industries.
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?
How It Compares
As a primary barium-containing compound, BaCO3 serves as a foundational material for the synthesis of complex oxides and electronic ceramics, acting as the standard reference point for barium-based chemical precursors in industrial and laboratory settings.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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