NaCO3
NaCO3 is a thermodynamically stable semiconducting compound composed of sodium, carbon, and oxygen.
About NaCO3
NaCO3 is a thermodynamically stable compound that sits directly on the convex hull, indicating a highly favorable energetic state. As a semiconducting material, it offers unique electronic characteristics that distinguish it from typical ionic carbonates.
With multiple reported structures across various databases, this material is a subject of significant interest for researchers mapping the landscape of sodium-based compounds. Its stability and electronic nature make it a compelling candidate for further investigation in specialized solid-state applications.
Key Properties
Cross-validated computational properties for NaCO3, aggregated across 4 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 NaCO3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 0.66 | 0.0000 | -6.871 | 2.23 |
| P21/c (No. 14) | monoclinic | 0.67 | 0.0018 | -6.869 | 2.23 |
| R-3c (No. 167) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.04 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.15 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.07 |
| R-3c (No. 167) | Trigonal | — | — | — | 2.18 |
| No. 0 | unknown | — | — | — | 0.54 |
| R-3c (No. 167) | Trigonal | — | — | — | 2.09 |
| R-3c (No. 167) | Trigonal | — | — | — | 2.11 |
Frequently Asked Questions
Common questions about NaCO3, answered from cross-validated data.
What is NaCO3?
NaCO3 is a thermodynamically stable semiconducting compound composed of sodium, carbon, and oxygen.
What is the band gap of NaCO3?
Is NaCO3 a metal, semiconductor, or insulator?
Is NaCO3 thermodynamically stable?
What is the crystal structure of NaCO3?
What is the density of NaCO3?
How many polymorphs of NaCO3 are known?
What elements does NaCO3 contain?
Where does the data for NaCO3 come from?
How It Compares
As a distinct inorganic compound, NaCO3 represents a unique entry in the chemical space of sodium carbonates. While many related materials are primarily ionic insulators, the semiconducting character of this specific phase provides a different pathway for electronic interaction, positioning it as an intriguing subject for fundamental materials research.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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