Ce2O7Si2
Ce2O7Si2 is a stable, semimetallic cerium silicate compound characterized by its unique electronic structure and structural diversity.
About Ce2O7Si2
Ce2O7Si2 is a complex cerium-based silicate that exhibits a near-zero-gap electronic structure, placing it in the category of semimetallic materials. Its presence on the thermodynamic convex hull indicates high stability, making it a robust candidate for advanced material synthesis and structural studies.
As a material with multiple documented structural phases, this compound serves as a critical subject for researchers investigating the interplay between rare-earth elements and silicate frameworks. Its unique electronic character suggests potential utility in specialized electronic or catalytic applications where narrow-gap behavior is advantageous.
Key Properties
Cross-validated computational properties for Ce2O7Si2, 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 Ce2O7Si2. 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 Ce2O7Si2, 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/c (No. 14) | monoclinic | 0.07 | 0.0000 | -8.778 | 4.65 |
| P41 (No. 76) | tetragonal | 0.05 | 0.0205 | -8.758 | 5.06 |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.0344 | -8.744 | 5.11 |
| — | — | — | — | — | 4.05 |
| No. 0 | unknown | — | — | — | 1.30 |
| P21/c (No. 14) | monoclinic | — | — | — | 1.20 |
| No. 0 | unknown | — | — | — | 1.30 |
Applications
Where Ce2O7Si2 is used.
Frequently Asked Questions
Common questions about Ce2O7Si2, answered from cross-validated data.
What is Ce2O7Si2?
Ce2O7Si2 is a stable, semimetallic cerium silicate compound characterized by its unique electronic structure and structural diversity.
What is Ce2O7Si2 used for?
What is the band gap of Ce2O7Si2?
Is Ce2O7Si2 a metal, semiconductor, or insulator?
Is Ce2O7Si2 thermodynamically stable?
What is the crystal structure of Ce2O7Si2?
What is the density of Ce2O7Si2?
How many polymorphs of Ce2O7Si2 are known?
What elements does Ce2O7Si2 contain?
Where does the data for Ce2O7Si2 come from?
How It Compares
As a thermodynamically stable phase within the cerium-silicon-oxygen system, Ce2O7Si2 represents a distinct structural arrangement that highlights the versatility of cerium in forming complex oxide networks. While it stands as a singular entity in this context, its stability and electronic profile distinguish it from more common insulating silicates, positioning it as a specialized material for fundamental condensed matter research.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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