NaCO2
NaCO2 is a wide-band-gap insulating compound containing sodium, carbon, and oxygen that shows potential for experimental synthesis due to its thermodynamic stability.
About NaCO2
NaCO2 is an insulating compound composed of sodium, carbon, and oxygen. As a wide-band-gap material, it exhibits distinct electronic characteristics that make it a subject of interest for fundamental materials science studies. Its structural configuration and chemical nature suggest it occupies a unique space within inorganic chemistry. The compound is characterized by its near-hull thermodynamic stability, indicating that it is a viable candidate for experimental synthesis. With multiple reported structures across various databases, it represents a data-rich material that offers significant opportunities for researchers investigating new solid-state phases.
Key Properties
Cross-validated computational properties for NaCO2, 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 NaCO2. 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 NaCO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.40 | 0.0010 | -1.768 | — |
| P21/c (No. 14) | monoclinic | 3.33 | 0.0039 | -1.634 | — |
| P21/c (No. 14) | monoclinic | 3.41 | 0.0070 | -6.994 | 2.42 |
| C2/c (No. 15) | monoclinic | 0.08 | 0.4105 | -1.228 | — |
| C2/c (No. 15) | monoclinic | 0.05 | 0.4138 | -6.587 | 1.79 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.37 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.24 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.68 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.26 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.34 |
Frequently Asked Questions
Common questions about NaCO2, answered from cross-validated data.
What is NaCO2?
NaCO2 is a wide-band-gap insulating compound containing sodium, carbon, and oxygen that shows potential for experimental synthesis due to its thermodynamic stability.
What is the band gap of NaCO2?
Is NaCO2 a metal, semiconductor, or insulator?
Is NaCO2 thermodynamically stable?
What is the crystal structure of NaCO2?
How many polymorphs of NaCO2 are known?
What elements does NaCO2 contain?
Where does the data for NaCO2 come from?
How It Compares
As a standalone entry in its current classification, NaCO2 serves as a foundational example of sodium-based carbon-oxygen frameworks. Its near-hull stability distinguishes it as a promising target for synthesis compared to more unstable theoretical phases, positioning it as a key reference point for future studies into similar ternary inorganic systems.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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