Ba3SiO5
Ba3SiO5 is a stable, wide-gap insulating barium silicate compound that exists in multiple structural forms.
About Ba3SiO5
Ba3SiO5 is a barium-based silicate that functions as a wide-gap insulator. Its electronic structure is defined by a significant energy separation between the valence and conduction bands, characteristic of stable insulating oxides.
Due to its near-hull thermodynamic stability, this compound is considered a viable target for experimental synthesis. Its structural versatility is evidenced by multiple reported configurations across various materials databases, marking it as a subject of interest for fundamental solid-state studies.
Key Properties
Cross-validated computational properties for Ba3SiO5, 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 Ba3SiO5. 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 Ba3SiO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.67 | 0.0036 | -3.083 | — |
| I4/mcm (No. 140) | tetragonal | 3.53 | 0.0041 | -7.230 | 5.66 |
| — | — | 3.53 | 0.0054 | -3.082 | — |
| I4/mcm (No. 140) | tetragonal | 3.46 | 0.0159 | -3.097 | — |
| — | — | 3.15 | 0.0636 | -3.023 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.77 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.53 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.88 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.69 |
Applications
Where Ba3SiO5 is used.
Frequently Asked Questions
Common questions about Ba3SiO5, answered from cross-validated data.
What is Ba3SiO5?
Ba3SiO5 is a stable, wide-gap insulating barium silicate compound that exists in multiple structural forms.
What is Ba3SiO5 used for?
What is the band gap of Ba3SiO5?
Is Ba3SiO5 a metal, semiconductor, or insulator?
Is Ba3SiO5 thermodynamically stable?
What is the crystal structure of Ba3SiO5?
What is the density of Ba3SiO5?
How many polymorphs of Ba3SiO5 are known?
What elements does Ba3SiO5 contain?
Where does the data for Ba3SiO5 come from?
How It Compares
As a specialized barium silicate, this compound occupies a distinct niche within the broader landscape of alkaline-earth oxides. Unlike more common binary silicates, its specific stoichiometry suggests unique structural arrangements that warrant further investigation into its potential dielectric or optical properties.
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)
- 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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