Na4CO4
Na4CO4 is a wide-gap insulating sodium-carbon-oxygen compound that serves as a notable subject for computational structural studies.
About Na4CO4
Na4CO4 is a complex sodium-based compound characterized by its wide-gap insulating electronic profile. Its structural arrangement reflects the intricate bonding interactions possible between sodium, carbon, and oxygen, marking it as a subject of interest for fundamental materials research.
While the compound is currently categorized as thermodynamically unstable relative to the ground state, its existence across multiple structural databases highlights its significance in computational materials science. It serves as a valuable case study for understanding phase stability and structural diversity in alkali-metal oxides.
Key Properties
Cross-validated computational properties for Na4CO4, 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 Na4CO4. 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 Na4CO4, 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 (No. 5) | monoclinic | 2.20 | 0.1298 | -5.546 | 2.35 |
| I-42m (No. 121) | tetragonal | 2.42 | 0.1395 | -5.536 | 2.19 |
| R3m (No. 160) | trigonal | 2.36 | 0.1454 | -1.568 | — |
| C2 (No. 5) | monoclinic | 2.48 | 0.1462 | -1.567 | — |
| I-42m (No. 121) | tetragonal | 3.79 | 0.1518 | -1.561 | — |
| R3 (No. 146) | trigonal | 2.17 | 0.1538 | -5.522 | 2.43 |
| I-42m (No. 121) | tetragonal | 3.13 | 0.1558 | -5.520 | 2.68 |
| R3m (No. 160) | trigonal | 2.50 | 0.1593 | -1.554 | — |
| — | — | 2.67 | 0.1600 | -1.632 | — |
| — | — | 4.07 | 0.1656 | -1.627 | — |
| I-42m (No. 121) | tetragonal | 2.49 | 0.1672 | -1.546 | — |
| Cm (No. 8) | monoclinic | 1.41 | 0.1706 | -1.542 | — |
Applications
Where Na4CO4 is used.
Frequently Asked Questions
Common questions about Na4CO4, answered from cross-validated data.
What is Na4CO4?
Na4CO4 is a wide-gap insulating sodium-carbon-oxygen compound that serves as a notable subject for computational structural studies.
What is Na4CO4 used for?
What is the band gap of Na4CO4?
Is Na4CO4 a metal, semiconductor, or insulator?
Is Na4CO4 thermodynamically stable?
What is the crystal structure of Na4CO4?
What is the density of Na4CO4?
How many polymorphs of Na4CO4 are known?
What elements does Na4CO4 contain?
Where does the data for Na4CO4 come from?
How It Compares
As a unique inorganic compound, Na4CO4 occupies a specialized niche in materials research. Without direct structural siblings, it stands as an independent example of complex alkali-metal carbon-oxygen chemistry, providing essential data for exploring the limits of structural stability in insulating systems.
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)
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