Fe4Na4O8
Fe4Na4O8 has a DFT band gap of 0.19–2.57 eV across 24 reported structures in 11 space groups; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe4Na4O8, aggregated across 3 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.
0.19–2.57 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
24
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe4Na4O8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.99 | 0.0000 | -6.725 | 4.37 |
| P41212 (No. 92) | tetragonal | 0.78 | 0.0270 | -6.698 | 3.16 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0304 | -7.046 | 4.29 |
| P-1 (No. 2) | triclinic | 0.19 | 0.0393 | -7.037 | 3.68 |
| P2/c (No. 13) | monoclinic | 0.00 | 0.0426 | -7.034 | 3.62 |
| Pna21 (No. 33) | orthorhombic | 2.06 | 0.0499 | -6.675 | 3.22 |
| P1 (No. 1) | triclinic | 0.00 | 0.0533 | -7.023 | 3.71 |
| P63/mmc (No. 194) | hexagonal | 2.57 | 0.0841 | -6.641 | 4.55 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0929 | -6.983 | 3.98 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1625 | -6.914 | 4.10 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1909 | -6.885 | 4.33 |
| Pna21 (No. 33) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe4Na4O8, answered from cross-validated data.
What is the band gap of Fe4Na4O8?
Fe4Na4O8 has a DFT-computed band gap of 0.19–2.57 eV across 24 reported structures.
More questions
Is Fe4Na4O8 a metal, semiconductor, or insulator?
With a band gap up to 2.57 eV it is a semiconductor.
Is Fe4Na4O8 thermodynamically stable?
Yes — Fe4Na4O8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe4Na4O8?
The lowest-energy reported polymorph of Fe4Na4O8 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Fe4Na4O8?
The computed density of the ground-state structure of Fe4Na4O8 is 4.37 g/cm³.
How many polymorphs of Fe4Na4O8 are known?
24 structures of Fe4Na4O8 are reported across 3 databases, spanning 11 distinct space groups.
What elements does Fe4Na4O8 contain?
Fe4Na4O8 contains Fe, Na, and O (3 elements).
Where does the data for Fe4Na4O8 come from?
Fe4Na4O8 data is cross-referenced from materials_project, aflow, omat24.
Explore
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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