F12Fe4Na4
This compound is a complex inorganic fluoride containing iron and sodium. It is primarily studied in the context of materials science research for its structural properties and potential roles in electrochemical systems.
FFeNa
Overview
Key Properties
Cross-validated computational properties for F12Fe4Na4, 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.
1.80–2.25 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for F12Fe4Na4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.25 | 0.0000 | -5.848 | 3.92 |
| Pnma (No. 62) | orthorhombic | 1.80 | 0.0004 | -5.848 | 3.80 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.45 |
Uses
Applications
Where F12Fe4Na4 is used.
Materials science researchElectrochemical studies
Reference
Frequently Asked Questions
Common questions about F12Fe4Na4, answered from cross-validated data.
What is F12Fe4Na4?
This compound is a complex inorganic fluoride containing iron and sodium. It is primarily studied in the context of materials science research for its structural properties and potential roles in electrochemical systems.
More questions
What is F12Fe4Na4 used for?
F12Fe4Na4 is used in materials science research and electrochemical studies.
What is the band gap of F12Fe4Na4?
F12Fe4Na4 has a DFT-computed band gap of 1.80–2.25 eV across 4 reported structures.
Is F12Fe4Na4 a metal, semiconductor, or insulator?
With a band gap up to 2.25 eV it is a semiconductor.
Is F12Fe4Na4 thermodynamically stable?
Yes — F12Fe4Na4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of F12Fe4Na4?
The lowest-energy reported polymorph of F12Fe4Na4 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of F12Fe4Na4?
The computed density of the ground-state structure of F12Fe4Na4 is 3.92 g/cm³.
How many polymorphs of F12Fe4Na4 are known?
4 structures of F12Fe4Na4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does F12Fe4Na4 contain?
F12Fe4Na4 contains F, Fe, and Na (3 elements).
Where does the data for F12Fe4Na4 come from?
F12Fe4Na4 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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