C3FeN3Na
C3FeN3Na has a DFT band gap of Metallic / not reported across 2 reported structures in 2 space groups. Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for C3FeN3Na, 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.
—
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.
2
1 database, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C3FeN3Na, 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. |
|---|---|---|---|---|---|
| Pma2 (No. 28) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about C3FeN3Na, answered from cross-validated data.
What is the band gap of C3FeN3Na?
C3FeN3Na is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is C3FeN3Na a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of C3FeN3Na?
The lowest-energy reported polymorph of C3FeN3Na is of symmetry, space group Pma2 (No. 28).
How many polymorphs of C3FeN3Na are known?
2 structures of C3FeN3Na are reported across 1 database, spanning 2 distinct space groups.
What elements does C3FeN3Na contain?
C3FeN3Na contains C, Fe, N, and Na (4 elements).
Where does the data for C3FeN3Na come from?
C3FeN3Na 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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