NaFeCSO7
NaFeCSO7 has a DFT band gap of 1.78 eV across 2 reported structures in 1 space group. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NaFeCSO7, aggregated across 2 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.
1.78 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.
0.053 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Reference
Frequently Asked Questions
Common questions about NaFeCSO7, answered from cross-validated data.
What is the band gap of NaFeCSO7?
NaFeCSO7 has a DFT-computed band gap of 1.78 eV across 2 reported structures.
More questions
Is NaFeCSO7 a metal, semiconductor, or insulator?
With a band gap up to 1.78 eV it is a semiconductor.
Is NaFeCSO7 thermodynamically stable?
NaFeCSO7 has a lowest energy above hull of 0.053 eV/atom (metastable).
How many polymorphs of NaFeCSO7 are known?
2 structures of NaFeCSO7 are reported across 2 databases, spanning 1 distinct space group.
What elements does NaFeCSO7 contain?
NaFeCSO7 contains C, Fe, Na, O, and S (5 elements).
Where does the data for NaFeCSO7 come from?
NaFeCSO7 data is cross-referenced from latticegraph.
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Related Compounds
Other Polyanion Sulfate Cathodes in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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