Ca4H2Na2O18Si6
Ca4H2Na2O18Si6 is a stable, insulating calcium-sodium silicate compound with a diverse range of structural configurations.
About Ca4H2Na2O18Si6
Ca4H2Na2O18Si6 is a complex silicate compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the broader family of calcium-sodium silicates, it maintains a robust structural framework that resides on the convex hull, indicating significant stability under standard conditions. Its composition suggests potential roles in specialized ceramic or mineralogical applications where stable, wide-gap insulating materials are required. The material is notable for its structural diversity, with multiple reported configurations documented in materials databases, reflecting its complex atomic arrangement. This flexibility in structure makes it an intriguing subject for research into the fundamental properties of hydrated silicate frameworks.
Key Properties
Cross-validated computational properties for Ca4H2Na2O18Si6, 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.
Reported Structures
Lowest-energy structures reported for Ca4H2Na2O18Si6, 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-1 (No. 2) | triclinic | 4.85 | 0.0000 | -7.451 | 2.78 |
| No. 0 | unknown | — | — | — | 1.44 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Ca4H2Na2O18Si6 is used.
Frequently Asked Questions
Common questions about Ca4H2Na2O18Si6, answered from cross-validated data.
What is Ca4H2Na2O18Si6?
Ca4H2Na2O18Si6 is a stable, insulating calcium-sodium silicate compound with a diverse range of structural configurations.
What is Ca4H2Na2O18Si6 used for?
What is the band gap of Ca4H2Na2O18Si6?
Is Ca4H2Na2O18Si6 a metal, semiconductor, or insulator?
Is Ca4H2Na2O18Si6 thermodynamically stable?
What is the crystal structure of Ca4H2Na2O18Si6?
What is the density of Ca4H2Na2O18Si6?
How many polymorphs of Ca4H2Na2O18Si6 are known?
What elements does Ca4H2Na2O18Si6 contain?
Where does the data for Ca4H2Na2O18Si6 come from?
How It Compares
As a unique silicate phase, Ca4H2Na2O18Si6 occupies a distinct position within the landscape of calcium-sodium-based inorganic compounds. While it shares structural motifs common to complex silicates, its specific stoichiometry and stability profile distinguish it as a discrete, thermodynamically favored phase that warrants further exploration for its insulating properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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