NaFeSO4F
NaFeSO4F has a DFT band gap of 0.04 eV across 1 reported structure in 1 space group; its reference structure is monoclinic (C2/c (No. 15)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NaFeSO4F, 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.
0.04 eV
Range across DFT structures · ground state: insulator
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.
0.033 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.
Stable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaFeSO4F. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.87 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.033 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for NaFeSO4F, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.24 | 0.0000 | -6.618 | 3.21 |
| C2/c (No. 15) | monoclinic | 0.04 | 0.0328 | -1.711 | — |
Reference
Frequently Asked Questions
Common questions about NaFeSO4F, answered from cross-validated data.
What is the band gap of NaFeSO4F?
NaFeSO4F has a DFT-computed band gap of 0.04 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is NaFeSO4F a metal, semiconductor, or insulator?
DFT predicts a near-zero band gap ((semi)metallic). Standard DFT underestimates gaps, so the real material may be a semiconductor.
Is NaFeSO4F thermodynamically stable?
NaFeSO4F has a lowest energy above hull of 0.033 eV/atom (stable).
What is the crystal structure of NaFeSO4F?
The reference structure of NaFeSO4F is monoclinic symmetry, space group C2/c (No. 15).
What is the density of NaFeSO4F?
The computed density of the ground-state structure of NaFeSO4F is 3.21 g/cm³.
What elements does NaFeSO4F contain?
NaFeSO4F contains F, Fe, Na, O, and S (5 elements).
Where does the data for NaFeSO4F come from?
NaFeSO4F data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Polyanion Sulfate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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