C6Fe2N6Na
C6Fe2N6Na has a DFT band gap of Metallic / not reported across 1 reported structure in 1 space group. Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for C6Fe2N6Na, aggregated across 1 database.
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.
Metallic / not reported
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.
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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.
Not assessed
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for C6Fe2N6Na, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about C6Fe2N6Na, answered from cross-validated data.
What is the band gap of C6Fe2N6Na?
C6Fe2N6Na is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is C6Fe2N6Na a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of C6Fe2N6Na?
The lowest-energy reported polymorph of C6Fe2N6Na is of symmetry, space group Cmmm (No. 65).
What elements does C6Fe2N6Na contain?
C6Fe2N6Na contains C, Fe, N, and Na (4 elements).
Where does the data for C6Fe2N6Na come from?
C6Fe2N6Na data is cross-referenced from nomad.
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Related Compounds
Other Prussian Blue Analogues in the database.
Data sources & attribution
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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