BaO
Barium oxide · Baryta
Barium oxide is a stable, semiconducting inorganic compound primarily used in the production of specialty glass and ceramic materials.
About Barium oxide
Barium oxide is a thermodynamically stable compound that serves as a fundamental building block in inorganic chemistry. Its electronic character as a semiconductor makes it a subject of significant interest for researchers studying oxide-based materials and their potential for electronic applications.
Due to its high stability, this compound is widely utilized in industrial processes, particularly in the production of specialty glasses and ceramics. Its role as a precursor in various chemical syntheses underscores its importance in modern materials science and engineering.
Key Properties
Cross-validated computational properties for Barium oxide, 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 BaO. 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 BaO, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.09 | 0.0000 | -6.257 | 5.86 |
| Cmcm (No. 63) | orthorhombic | 2.38 | 0.0109 | -6.246 | 5.93 |
| P63mc (No. 186) | hexagonal | 2.14 | 0.0175 | -6.240 | 4.68 |
| P63/mmc (No. 194) | hexagonal | 2.36 | 0.0189 | -6.238 | 6.06 |
| Pbcm (No. 57) | orthorhombic | 2.28 | 0.0199 | -6.237 | 5.77 |
| P63/mmc (No. 194) | hexagonal | 2.53 | 0.0434 | -6.214 | 5.01 |
| P4/nmm (No. 129) | tetragonal | 2.77 | 0.1317 | -6.125 | 5.69 |
| P1 (No. 1) | triclinic | 1.48 | 0.1715 | -6.086 | 4.81 |
| P1 (No. 1) | triclinic | 1.77 | 0.1989 | -6.058 | 4.88 |
| P1 (No. 1) | triclinic | 1.70 | 0.2044 | -6.053 | 4.96 |
| P1 (No. 1) | triclinic | 1.30 | 0.2060 | -6.051 | 4.87 |
| P1 (No. 1) | triclinic | 1.75 | 0.2294 | -6.028 | 4.88 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaO.
Applications
Where Barium oxide is used.
Frequently Asked Questions
Common questions about Barium oxide, answered from cross-validated data.
What is BaO?
Barium oxide is a stable, semiconducting inorganic compound primarily used in the production of specialty glass and ceramic materials.
What is BaO used for?
What is the band gap of BaO?
Is BaO a metal, semiconductor, or insulator?
Is BaO thermodynamically stable?
What is the crystal structure of BaO?
What is the density of BaO?
How many polymorphs of BaO are known?
How is BaO synthesized?
What elements does BaO contain?
Where does the data for BaO come from?
How It Compares
As a primary oxide of barium, this compound serves as a critical reference point for understanding alkaline earth metal oxides. It is a highly characterized material with extensive structural data available, establishing it as a foundational component for comparative studies in oxide chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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