LaFeO3
Lanthanum orthoferrite · LFO
LaFeO3 is a stable, semiconducting perovskite oxide widely investigated for its role in oxygen-evolution catalysis and energy conversion applications.
About Lanthanum orthoferrite
LaFeO3 is a perovskite-structured oxide that stands out as a thermodynamically stable material within the oxygen-evolution catalyst class. Its semiconducting electronic character makes it a subject of extensive research for electrochemical applications where efficient charge transport and structural integrity are required.
Due to its high structural stability and the abundance of reported phases, this compound is frequently utilized in studies focusing on high-performance catalytic surfaces. It serves as a foundational material for developing energy conversion technologies that rely on stable oxide catalysts.
Key Properties
Cross-validated computational properties for Lanthanum orthoferrite, 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 LaFeO3. 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 LaFeO3, 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-3c (No. 167) | trigonal | 1.95 | 0.0000 | -8.503 | 6.98 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0001 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0001 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0001 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0001 | -2.673 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0001 | -2.673 | — |
| — | — | 0.82 | 0.0012 | -2.753 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0058 | -2.667 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaFeO3.
Applications
Where Lanthanum orthoferrite is used.
Frequently Asked Questions
Common questions about Lanthanum orthoferrite, answered from cross-validated data.
What is LaFeO3?
LaFeO3 is a stable, semiconducting perovskite oxide widely investigated for its role in oxygen-evolution catalysis and energy conversion applications.
What is LaFeO3 used for?
What is the band gap of LaFeO3?
Is LaFeO3 a metal, semiconductor, or insulator?
Is LaFeO3 thermodynamically stable?
What is the crystal structure of LaFeO3?
How many polymorphs of LaFeO3 are known?
How is LaFeO3 synthesized?
What elements does LaFeO3 contain?
Where does the data for LaFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the family of perovskite and layered oxide catalysts, LaFeO3 is distinguished by its robust thermodynamic stability compared to more reactive or phase-sensitive members like LaNiO3 or LiCoO2. While materials such as NiO are often studied for their simple binary structure, LaFeO3 offers a more complex perovskite framework that allows for greater tuning of its catalytic properties, positioning it as a versatile alternative to BiFeO3 in various electrochemical oxidation processes.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- 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)
Analyze LaFeO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →