NaFeCSO7
NaFeCSO7 has a DFT band gap of 1.78 eV across 2 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (P21 (No. 4)). 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
Crystallography
Reported Structures
Lowest-energy structures reported for NaFeCSO7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 1.78 | 0.0530 | -7.122 | 2.45 |
| P21 (No. 4) | — | — | — | — | — |
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).
What is the crystal structure of NaFeCSO7?
The lowest-energy reported polymorph of NaFeCSO7 is monoclinic symmetry, space group P21 (No. 4).
What is the density of NaFeCSO7?
The computed density of the ground-state structure of NaFeCSO7 is 2.45 g/cm³.
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 materials_project, jarvis.
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Related Compounds
Other Polyanion Sulfate Cathodes in the database.
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).
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