Li2Fe3SbO8
Li2Fe3SbO8 is a thermodynamically stable semiconducting oxide composed of lithium, iron, antimony, and oxygen.
About Li2Fe3SbO8
Li2Fe3SbO8 is a complex oxide featuring lithium, iron, antimony, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that is of significant interest for fundamental materials exploration. Its electronic character is defined as semiconducting, which positions it as a candidate for specialized functional applications where controlled charge transport is required. The material has been documented across multiple structural databases, reflecting its status as a notable subject of investigation in solid-state chemistry.
Key Properties
Cross-validated computational properties for Li2Fe3SbO8, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2Fe3SbO8. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2Fe3SbO8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.89 | 0.0000 | -7.139 | 4.69 |
| — | — | 1.59 | 0.0000 | -1.875 | — |
| P4332 (No. 212) | cubic | 2.07 | 0.0024 | -7.137 | 4.49 |
| R-3m (No. 166) | trigonal | 1.34 | 0.0076 | -7.132 | 4.49 |
| P63mc (No. 186) | hexagonal | 0.03 | 0.0282 | -1.666 | — |
| R-3m (No. 166) | trigonal | 0.06 | 0.0406 | -1.653 | — |
| R-3m (No. 166) | trigonal | 0.04 | 0.0406 | -1.653 | — |
| P63mc (No. 186) | hexagonal | — | — | — | 4.89 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.79 |
| R-3m (No. 166) | trigonal | — | — | — | 4.49 |
| R-3m (No. 166) | trigonal | — | — | — | 4.64 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.69 |
Applications
Where Li2Fe3SbO8 is used.
Frequently Asked Questions
Common questions about Li2Fe3SbO8, answered from cross-validated data.
What is Li2Fe3SbO8?
Li2Fe3SbO8 is a thermodynamically stable semiconducting oxide composed of lithium, iron, antimony, and oxygen.
What is Li2Fe3SbO8 used for?
What is the band gap of Li2Fe3SbO8?
Is Li2Fe3SbO8 a metal, semiconductor, or insulator?
Is Li2Fe3SbO8 thermodynamically stable?
What is the crystal structure of Li2Fe3SbO8?
What is the density of Li2Fe3SbO8?
How many polymorphs of Li2Fe3SbO8 are known?
What elements does Li2Fe3SbO8 contain?
Where does the data for Li2Fe3SbO8 come from?
How It Compares
As a distinct quaternary oxide, Li2Fe3SbO8 occupies a unique niche in the landscape of complex lithium-based materials. While it lacks direct structural siblings in this specific grouping, its stability and semiconducting nature distinguish it from more volatile or metallic counterparts, marking it as a reliable subject for further experimental characterization.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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