Na3CoF6
Na3CoF6 is a thermodynamically stable semiconducting fluoride compound with a well-documented structural profile.
About Na3CoF6
Na3CoF6 is a thermodynamically stable fluoride compound that occupies a position on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers unique electronic properties that distinguish it from purely ionic or metallic fluoride salts.
This compound is characterized by a high degree of structural diversity, as evidenced by its presence in multiple crystallographic databases. Its stability and semiconducting nature make it a subject of interest for researchers investigating advanced inorganic materials for specialized electronic or chemical functions.
Key Properties
Cross-validated computational properties for Na3CoF6, 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 Na3CoF6, 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/c (No. 14) | monoclinic | 2.72 | 0.0000 | -4.918 | 3.47 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0613 | -4.857 | 2.92 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.92 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.25 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.16 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.10 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.45 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.39 |
Frequently Asked Questions
Common questions about Na3CoF6, answered from cross-validated data.
What is Na3CoF6?
Na3CoF6 is a thermodynamically stable semiconducting fluoride compound with a well-documented structural profile.
What is the band gap of Na3CoF6?
Is Na3CoF6 a metal, semiconductor, or insulator?
Is Na3CoF6 thermodynamically stable?
What is the crystal structure of Na3CoF6?
What is the density of Na3CoF6?
How many polymorphs of Na3CoF6 are known?
What elements does Na3CoF6 contain?
Where does the data for Na3CoF6 come from?
How It Compares
As a distinct inorganic fluoride, Na3CoF6 represents a stable phase within its chemical system. Unlike more common binary fluorides, this ternary compound benefits from the specific coordination environment of the cobalt centers, which contributes to its thermodynamic stability and defined electronic behavior.
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.
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