BaSiO3
barium metasilicate · barium silicate
Barium metasilicate is a stable, electrically insulating compound frequently utilized in the production of specialized ceramics and glass materials.
About barium metasilicate
Barium metasilicate is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a wide-gap material, it exhibits significant structural versatility, evidenced by its presence in numerous distinct crystallographic configurations across material databases.
This compound serves as a critical component in the development of specialized ceramics and glass formulations. Its inherent stability makes it a reliable candidate for high-performance applications where electrical insulation and chemical durability are paramount.
Key Properties
Cross-validated computational properties for barium metasilicate, 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 BaSiO3. 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 BaSiO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.80 | 0.0000 | -3.216 | — |
| P212121 (No. 19) | orthorhombic | 4.62 | 0.0000 | -3.152 | — |
| C2/c (No. 15) | monoclinic | 4.54 | 0.0000 | -7.842 | 4.10 |
| P212121 (No. 19) | orthorhombic | 4.53 | 0.0220 | -7.820 | 4.23 |
| P21/c (No. 14) | monoclinic | 4.61 | 0.0389 | -7.803 | 4.41 |
| — | — | 5.20 | 0.1980 | -3.018 | — |
| — | — | 5.07 | 0.1985 | -3.017 | — |
| R-3m (No. 166) | trigonal | 3.54 | 0.2343 | -2.917 | — |
| — | — | 3.64 | 0.2750 | -2.941 | — |
| R-3m (No. 166) | trigonal | 3.05 | 0.2947 | -7.547 | 5.77 |
| — | — | 3.13 | 0.3306 | -2.885 | — |
| P63/mmc (No. 194) | hexagonal | 2.60 | 0.3343 | -2.817 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaSiO3.
Applications
Where barium metasilicate is used.
Frequently Asked Questions
Common questions about barium metasilicate, answered from cross-validated data.
What is BaSiO3?
Barium metasilicate is a stable, electrically insulating compound frequently utilized in the production of specialized ceramics and glass materials.
What is BaSiO3 used for?
What is the band gap of BaSiO3?
Is BaSiO3 a metal, semiconductor, or insulator?
Is BaSiO3 thermodynamically stable?
What is the crystal structure of BaSiO3?
How many polymorphs of BaSiO3 are known?
How is BaSiO3 synthesized?
What elements does BaSiO3 contain?
Where does the data for BaSiO3 come from?
How It Compares
As a member of the silicate family, barium metasilicate represents a fundamental building block in inorganic chemistry. It stands out for its robust thermodynamic profile, which allows it to maintain structural integrity under various processing conditions, distinguishing it as a reliable material for industrial synthesis.
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)
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