LiNbFeO4
LiNbFeO4 is a thermodynamically stable semiconducting oxide composed of lithium, niobium, iron, and oxygen.
About LiNbFeO4
LiNbFeO4 is a complex quaternary oxide that exists as a thermodynamically stable phase on the convex hull. Its electronic character as a semiconductor makes it an intriguing candidate for functional materials design where stable, multi-element oxides are required for specific electronic or optical responses.
With numerous reported structures across multiple databases, this compound is a well-documented subject of structural investigation. Its ability to maintain stability while incorporating diverse metallic cations suggests a versatile framework for exploring solid-state chemistry and potential electronic applications.
Key Properties
Cross-validated computational properties for LiNbFeO4, 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.
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 LiNbFeO4. 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 LiNbFeO4, 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. |
|---|---|---|---|---|---|
| P4322 (No. 95) | tetragonal | 2.11 | 0.0000 | -8.249 | 4.39 |
| P4322 (No. 95) | tetragonal | 2.51 | 0.0055 | -8.243 | 4.40 |
| Pnma (No. 62) | orthorhombic | 2.17 | 0.0397 | -8.209 | 4.28 |
| C2/c (No. 15) | monoclinic | 1.75 | 0.0411 | -8.208 | 4.26 |
| I212121 (No. 24) | orthorhombic | 1.66 | 0.0454 | -8.203 | 4.25 |
| C2/c (No. 15) | monoclinic | 1.36 | 0.0540 | -8.195 | 4.28 |
| Imma (No. 74) | orthorhombic | 0.78 | 0.0560 | -8.193 | 4.28 |
| Ima2 (No. 46) | orthorhombic | 0.67 | 0.1081 | -2.170 | — |
| P4322 (No. 95) | tetragonal | 0.53 | 0.1935 | -2.085 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.50 |
| P4322 (No. 95) | tetragonal | — | — | — | 4.65 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.53 |
Applications
Where LiNbFeO4 is used.
Frequently Asked Questions
Common questions about LiNbFeO4, answered from cross-validated data.
What is LiNbFeO4?
LiNbFeO4 is a thermodynamically stable semiconducting oxide composed of lithium, niobium, iron, and oxygen.
What is LiNbFeO4 used for?
What is the band gap of LiNbFeO4?
Is LiNbFeO4 a metal, semiconductor, or insulator?
Is LiNbFeO4 thermodynamically stable?
What is the crystal structure of LiNbFeO4?
What is the density of LiNbFeO4?
How many polymorphs of LiNbFeO4 are known?
What elements does LiNbFeO4 contain?
Where does the data for LiNbFeO4 come from?
How It Compares
As a unique quaternary oxide, LiNbFeO4 occupies a distinct position in the landscape of complex metallic oxides. While many similar ternary systems are extensively characterized, this compound represents a specialized structural arrangement that leverages the interplay between lithium, niobium, and iron to achieve its stable semiconducting state.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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