Ba3SiO
Ba3SiO is a thermodynamically stable, semiconducting inorganic compound composed of barium, silicon, and oxygen.
About Ba3SiO
Ba3SiO is a thermodynamically stable compound that sits securely on the convex hull, indicating a highly favorable energetic state. As a semiconducting material, it offers unique electronic properties that distinguish it from typical insulating or metallic oxides. Its structural complexity is highlighted by multiple reported configurations across various databases, reflecting significant interest in its atomic arrangement.
This compound serves as an intriguing subject for researchers investigating the intersection of alkaline earth metals and silicon-based chemistry. Its stability and semiconducting nature make it a candidate for fundamental studies into how specific elemental combinations influence electronic behavior in solid-state systems.
Key Properties
Cross-validated computational properties for Ba3SiO, 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 Ba3SiO. 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 Ba3SiO, 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. |
|---|---|---|---|---|---|
| — | — | 0.47 | 0.0000 | -1.276 | — |
| Pnma (No. 62) | orthorhombic | 0.42 | 0.0000 | -4.557 | 4.81 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0426 | -1.306 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0515 | -4.506 | 4.75 |
| — | — | 0.00 | 0.0524 | -1.224 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.90 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.94 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.73 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.75 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.89 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.91 |
Applications
Where Ba3SiO is used.
Frequently Asked Questions
Common questions about Ba3SiO, answered from cross-validated data.
What is Ba3SiO?
Ba3SiO is a thermodynamically stable, semiconducting inorganic compound composed of barium, silicon, and oxygen.
What is Ba3SiO used for?
What is the band gap of Ba3SiO?
Is Ba3SiO a metal, semiconductor, or insulator?
Is Ba3SiO thermodynamically stable?
What is the crystal structure of Ba3SiO?
What is the density of Ba3SiO?
How many polymorphs of Ba3SiO are known?
What elements does Ba3SiO contain?
Where does the data for Ba3SiO come from?
How It Compares
As a distinct member of its chemical family, Ba3SiO occupies a unique position due to its stable electronic configuration and well-defined thermodynamic profile. Unlike less stable variants that may require extreme conditions to synthesize, this compound maintains structural integrity under ambient conditions, serving as a benchmark for understanding similar ternary systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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