ZnFe4NiO8
ZnFe4NiO8 has a DFT band gap of 1.21 eV across 1 reported structure in 0 space groups; its reference structure is monoclinic (Cm (No. 8)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for ZnFe4NiO8, 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.
1.21 eV
Range across DFT structures · ground state: narrow gap
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.
0.009 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.
Near Hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 0 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ZnFe4NiO8. 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.
0.032 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
Crystallography
Reported Structures
Lowest-energy structures reported for ZnFe4NiO8, 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. |
|---|---|---|---|---|---|
| — | — | 1.21 | 0.0092 | -1.625 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0412 | -7.377 | 5.08 |
| R3m (No. 160) | trigonal | 0.00 | 0.0476 | -7.371 | 5.31 |
| Cm (No. 8) | monoclinic | 1.14 | 0.0787 | -7.340 | 5.32 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting ZnFe4NiO8.
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Reference
Frequently Asked Questions
Common questions about ZnFe4NiO8, answered from cross-validated data.
What is the band gap of ZnFe4NiO8?
ZnFe4NiO8 has a DFT-computed band gap of 1.21 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is ZnFe4NiO8 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 1.21 eV (a semiconductor). Measured gaps are typically larger.
Is ZnFe4NiO8 thermodynamically stable?
ZnFe4NiO8 has a lowest energy above hull of 0.009 eV/atom (near hull).
What is the crystal structure of ZnFe4NiO8?
The reference structure of ZnFe4NiO8 is monoclinic symmetry, space group Cm (No. 8).
What is the density of ZnFe4NiO8?
The computed density of the ground-state structure of ZnFe4NiO8 is 5.32 g/cm³.
How is ZnFe4NiO8 synthesized?
Literature-reported routes for ZnFe4NiO8 include sol gel (10 procedures documented).
What elements does ZnFe4NiO8 contain?
ZnFe4NiO8 contains Fe, Ni, O, and Zn (4 elements).
Where does the data for ZnFe4NiO8 come from?
ZnFe4NiO8 data is cross-referenced from oqmd, materials_project.
Explore
Related Compounds
Other Spinel and Hexagonal Ferrites in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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