Na2CeO3
Na2CeO3 is a thermodynamically stable semiconducting oxide containing sodium and cerium.
About Na2CeO3
Na2CeO3 is a complex oxide composed of sodium, cerium, and oxygen. It is characterized by its semiconducting electronic nature and sits firmly on the convex hull, indicating it is a thermodynamically stable phase under standard conditions.
With multiple reported structures across various databases, this compound represents a significant subject for structural analysis. Its stability and electronic properties make it a compelling candidate for investigations into solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Na2CeO3, 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 Na2CeO3. 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 Na2CeO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.59 | 0.0000 | -6.737 | 4.59 |
| C2/c (No. 15) | monoclinic | 2.28 | 0.0006 | -6.737 | 4.43 |
| C2/c (No. 15) | monoclinic | 2.06 | 0.0161 | -6.721 | 4.41 |
| P4/mmm (No. 123) | tetragonal | 1.74 | 0.0715 | -2.486 | — |
| C2/c (No. 15) | monoclinic | 1.98 | 0.1303 | -6.607 | 4.98 |
| — | — | 0.00 | 0.1428 | -2.174 | — |
| — | — | 0.00 | 0.1437 | -2.173 | — |
| P4/mmm (No. 123) | tetragonal | 2.29 | 0.3011 | -6.436 | 4.55 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.38 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.51 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.57 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.45 |
Applications
Where Na2CeO3 is used.
Frequently Asked Questions
Common questions about Na2CeO3, answered from cross-validated data.
What is Na2CeO3?
Na2CeO3 is a thermodynamically stable semiconducting oxide containing sodium and cerium.
What is Na2CeO3 used for?
What is the band gap of Na2CeO3?
Is Na2CeO3 a metal, semiconductor, or insulator?
Is Na2CeO3 thermodynamically stable?
What is the crystal structure of Na2CeO3?
What is the density of Na2CeO3?
How many polymorphs of Na2CeO3 are known?
What elements does Na2CeO3 contain?
Where does the data for Na2CeO3 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, Na2CeO3 serves as a foundational example of complex sodium-cerium-oxygen chemistry. Its structural diversity highlights the flexibility of this chemical system in forming stable, ordered phases.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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