BaSi4O9
BaSi4O9 is a metastable, wide-band-gap insulating silicate material that exhibits significant structural complexity.
About BaSi4O9
BaSi4O9 is a complex silicate compound characterized by its wide-band-gap insulating electronic profile. Its structural arrangement reflects a delicate balance of chemical bonding that places it in a metastable state under ambient conditions.
Because of its unique composition, this material is a subject of ongoing investigation in solid-state chemistry. Researchers study its various structural configurations to better understand how complex silicates can be synthesized and stabilized for specialized technological applications.
Key Properties
Cross-validated computational properties for BaSi4O9, 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 BaSi4O9. 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 BaSi4O9, 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. |
|---|---|---|---|---|---|
| P-6c2 (No. 188) | hexagonal | 4.50 | 0.0000 | -2.996 | — |
| — | — | 4.70 | 0.0262 | -3.111 | — |
| P-6c2 (No. 188) | hexagonal | 4.35 | 0.0344 | -8.157 | 3.68 |
| P3 (No. 143) | trigonal | — | — | — | 3.99 |
| P-6c2 (No. 188) | hexagonal | — | — | — | 3.68 |
| P-6c2 (No. 188) | hexagonal | — | — | — | 3.78 |
| P-6c2 (No. 188) | hexagonal | — | — | — | 3.93 |
Frequently Asked Questions
Common questions about BaSi4O9, answered from cross-validated data.
What is BaSi4O9?
BaSi4O9 is a metastable, wide-band-gap insulating silicate material that exhibits significant structural complexity.
What is the band gap of BaSi4O9?
Is BaSi4O9 a metal, semiconductor, or insulator?
Is BaSi4O9 thermodynamically stable?
What is the crystal structure of BaSi4O9?
What is the density of BaSi4O9?
How many polymorphs of BaSi4O9 are known?
What elements does BaSi4O9 contain?
Where does the data for BaSi4O9 come from?
How It Compares
As a distinct silicate, BaSi4O9 serves as a unique case study in structural diversity. Without direct structural siblings in this specific database grouping, it stands as an independent example of how barium and silicon can organize into complex, metastable insulating frameworks.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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