Ba2MgSi2O7
Ba2MgSi2O7 is a stable, insulating silicate material known for its structural diversity and potential use in advanced ceramic and dielectric applications.
About Ba2MgSi2O7
Ba2MgSi2O7 is a complex silicate compound composed of barium, magnesium, silicon, and oxygen. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity that makes it a subject of interest for fundamental materials research. Its electronic character is defined as a wide-band-gap insulator, which dictates its potential utility in specialized dielectric or optical applications where electrical conductivity must be minimized. The material is characterized by a high degree of structural diversity, as evidenced by multiple reported crystallographic configurations across various databases. This structural flexibility suggests that the compound can be tuned or synthesized under different conditions to achieve specific physical properties, positioning it as a versatile candidate for high-performance ceramic systems.
Key Properties
Cross-validated computational properties for Ba2MgSi2O7, 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 Ba2MgSi2O7. 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 Ba2MgSi2O7, 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. |
|---|---|---|---|---|---|
| — | — | 4.81 | 0.0000 | -3.209 | — |
| P-421m (No. 113) | tetragonal | 4.70 | 0.0000 | -3.155 | — |
| P-421m (No. 113) | tetragonal | 4.45 | 0.0000 | -7.610 | 4.23 |
| — | — | 4.84 | 0.0033 | -3.206 | — |
| C2/c (No. 15) | monoclinic | 4.43 | 0.0043 | -7.606 | 4.33 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.43 |
| P-421m (No. 113) | tetragonal | — | — | — | 4.34 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.27 |
| P-421m (No. 113) | tetragonal | — | — | — | 4.19 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.17 |
| P-421m (No. 113) | tetragonal | — | — | — | 4.10 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2MgSi2O7.
Applications
Where Ba2MgSi2O7 is used.
Frequently Asked Questions
Common questions about Ba2MgSi2O7, answered from cross-validated data.
What is Ba2MgSi2O7?
Ba2MgSi2O7 is a stable, insulating silicate material known for its structural diversity and potential use in advanced ceramic and dielectric applications.
What is Ba2MgSi2O7 used for?
What is the band gap of Ba2MgSi2O7?
Is Ba2MgSi2O7 a metal, semiconductor, or insulator?
Is Ba2MgSi2O7 thermodynamically stable?
What is the crystal structure of Ba2MgSi2O7?
How many polymorphs of Ba2MgSi2O7 are known?
How is Ba2MgSi2O7 synthesized?
What elements does Ba2MgSi2O7 contain?
Where does the data for Ba2MgSi2O7 come from?
How It Compares
As a thermodynamically stable silicate, Ba2MgSi2O7 represents a well-defined structural archetype within its class. Unlike metastable or transient phases that require precise kinetic control, this compound maintains its stability under standard conditions, serving as a reliable reference point for the study of alkaline-earth silicate frameworks.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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