NaH5CO4
NaH5CO4 is a metastable, insulating inorganic compound composed of sodium, carbon, hydrogen, and oxygen.
About NaH5CO4
NaH5CO4 is a complex, hydrogen-bearing inorganic compound characterized by its insulating electronic nature. As a wide-band-gap material, it exhibits distinct dielectric properties that distinguish it from more conductive metallic or semiconducting phases.
Due to its metastable thermodynamic state, this compound represents a unique structural configuration within its chemical system. It is primarily of interest in fundamental materials science research, where understanding the stability and bonding of complex hydrated or hydrogenated salts is essential for predictive modeling.
Key Properties
Cross-validated computational properties for NaH5CO4, 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.
Reported Structures
Lowest-energy structures reported for NaH5CO4, 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 (No. 4) | monoclinic | 5.12 | 0.0513 | -5.689 | 1.57 |
| Cmce (No. 64) | orthorhombic | 4.81 | 0.0524 | -5.688 | 1.49 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.57 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.58 |
| No. 0 | unknown | — | — | — | 0.85 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.62 |
Applications
Where NaH5CO4 is used.
Frequently Asked Questions
Common questions about NaH5CO4, answered from cross-validated data.
What is NaH5CO4?
NaH5CO4 is a metastable, insulating inorganic compound composed of sodium, carbon, hydrogen, and oxygen.
What is NaH5CO4 used for?
What is the band gap of NaH5CO4?
Is NaH5CO4 a metal, semiconductor, or insulator?
Is NaH5CO4 thermodynamically stable?
What is the crystal structure of NaH5CO4?
What is the density of NaH5CO4?
How many polymorphs of NaH5CO4 are known?
What elements does NaH5CO4 contain?
Where does the data for NaH5CO4 come from?
How It Compares
As a unique chemical entity with no direct structural siblings in this context, NaH5CO4 serves as a singular case study for investigating the interplay between sodium, carbon, and oxygen in high-hydrogen environments. Its metastability suggests it occupies a niche region of the energy landscape, providing a reference point for future studies into similar complex hydrogen-rich oxygen-based frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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