NaCoF3
NaCoF3 is a thermodynamically stable semiconducting fluoride compound characterized by a diverse range of known structural arrangements.
About NaCoF3
NaCoF3 is a ternary fluoride compound that occupies a stable position on the thermodynamic convex hull. Its semiconducting electronic character makes it an intriguing subject for studies involving transition metal-based inorganic materials.
With multiple reported structures across major databases, this compound demonstrates significant structural diversity. Its stability suggests potential for integration into specialized electronic or electrochemical applications where fluoride-based frameworks are required.
Key Properties
Cross-validated computational properties for NaCoF3, 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 NaCoF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.95 | 0.0000 | -5.440 | 4.00 |
| Cmcm (No. 63) | orthorhombic | 2.27 | 0.0050 | -5.435 | 4.12 |
| Pnma (No. 62) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.85 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.04 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.96 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.07 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.76 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.97 |
Applications
Where NaCoF3 is used.
Frequently Asked Questions
Common questions about NaCoF3, answered from cross-validated data.
What is NaCoF3?
NaCoF3 is a thermodynamically stable semiconducting fluoride compound characterized by a diverse range of known structural arrangements.
What is NaCoF3 used for?
What is the band gap of NaCoF3?
Is NaCoF3 a metal, semiconductor, or insulator?
Is NaCoF3 thermodynamically stable?
What is the crystal structure of NaCoF3?
What is the density of NaCoF3?
How many polymorphs of NaCoF3 are known?
What elements does NaCoF3 contain?
Where does the data for NaCoF3 come from?
How It Compares
As a member of the ternary fluoride family, NaCoF3 serves as a foundational example of how cobalt and sodium can organize into stable, semiconducting crystalline lattices. Without direct structural siblings in this specific class, it stands as a primary reference point for understanding the interplay between transition metal d-orbitals and fluoride anion coordination in complex ionic solids.
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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