NaCaSiO4
NaCaSiO4 is a metastable semiconducting silicate material used primarily in fundamental materials science research.
About NaCaSiO4
NaCaSiO4 is a complex silicate compound that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique configuration within the chemical space of sodium-calcium silicates, offering researchers interesting challenges regarding its synthesis and structural persistence.
This compound is primarily of interest in fundamental materials research where the interplay between alkali and alkaline earth cations within a silicate framework is studied. Its existence across multiple reported structures highlights its role as a subject of investigation for understanding phase stability in complex oxide systems.
Key Properties
Cross-validated computational properties for NaCaSiO4, 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 NaCaSiO4, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.11 | 0.0735 | -6.900 | 2.73 |
| C2221 (No. 20) | orthorhombic | 0.00 | 0.0788 | -6.894 | 2.72 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.73 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.86 |
| Cmcm (No. 63) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.79 |
| P21/m (No. 11) | — | — | — | — | — |
Applications
Where NaCaSiO4 is used.
Frequently Asked Questions
Common questions about NaCaSiO4, answered from cross-validated data.
What is NaCaSiO4?
NaCaSiO4 is a metastable semiconducting silicate material used primarily in fundamental materials science research.
What is NaCaSiO4 used for?
What is the band gap of NaCaSiO4?
Is NaCaSiO4 a metal, semiconductor, or insulator?
Is NaCaSiO4 thermodynamically stable?
What is the crystal structure of NaCaSiO4?
What is the density of NaCaSiO4?
How many polymorphs of NaCaSiO4 are known?
What elements does NaCaSiO4 contain?
Where does the data for NaCaSiO4 come from?
How It Compares
As a standalone entry in this specific structural context, NaCaSiO4 serves as a critical reference point for understanding the stability limits of sodium-calcium silicate frameworks, providing a benchmark for how metastable phases can be characterized and synthesized in laboratory settings.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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