AcFeO3
AcFeO3 is a thermodynamically stable, semiconducting actinide-based oxide designed for potential use in oxygen-evolution catalysis.
About AcFeO3
AcFeO3 is a semiconducting oxide that sits firmly on the convex hull, indicating high thermodynamic stability. As a member of the oxygen-evolution catalyst class, it provides a robust structural framework for studying catalytic activity in electrochemical systems.
Its electronic character makes it a compelling candidate for advanced materials research. With multiple reported structures, this compound offers a versatile platform for exploring how actinide-based oxides can facilitate complex chemical transformations.
Key Properties
Cross-validated computational properties for AcFeO3, aggregated across 4 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 AcFeO3. 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 AcFeO3, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 1.01 | 0.0000 | -8.259 | 8.89 |
| — | — | 0.91 | 0.0000 | -2.731 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -2.659 | — |
| — | — | 0.90 | 0.0027 | -2.728 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0094 | -2.650 | — |
| — | — | 0.45 | 0.0234 | -2.707 | — |
| — | — | 0.61 | 0.0259 | -2.705 | — |
| — | — | 1.95 | 0.1851 | -2.546 | — |
| — | — | 1.64 | 0.2094 | -2.521 | — |
| — | — | 2.11 | 0.2126 | -2.518 | — |
| — | — | 0.00 | 0.9158 | -1.815 | — |
| — | — | 0.00 | 1.6048 | -1.126 | — |
Applications
Where AcFeO3 is used.
Frequently Asked Questions
Common questions about AcFeO3, answered from cross-validated data.
What is AcFeO3?
AcFeO3 is a thermodynamically stable, semiconducting actinide-based oxide designed for potential use in oxygen-evolution catalysis.
What is AcFeO3 used for?
What is the band gap of AcFeO3?
Is AcFeO3 a metal, semiconductor, or insulator?
Is AcFeO3 thermodynamically stable?
What is the crystal structure of AcFeO3?
What is the density of AcFeO3?
How many polymorphs of AcFeO3 are known?
What elements does AcFeO3 contain?
Where does the data for AcFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, AcFeO3 distinguishes itself from transition-metal-only counterparts like NiO or LaMnO3 by incorporating actinide chemistry. While compounds such as BiFeO3 share similar perovskite-like structural motifs, the presence of actinium provides a unique electronic environment that differentiates its catalytic potential from more conventional oxides like LiCoO2 or LaNiO3.
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)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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