CaLaFeO4
CaLaFeO4 is a metastable semiconducting quaternary oxide used primarily in fundamental materials science research.
About CaLaFeO4
CaLaFeO4 is a complex oxide composed of calcium, lanthanum, iron, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental studies in solid-state chemistry and materials design. Its metastable nature suggests a unique structural landscape that requires precise synthesis conditions to stabilize its crystalline form. Because it has been documented across multiple databases, it serves as a valuable reference point for researchers investigating the interplay between transition metal oxides and rare-earth elements. The material is primarily utilized in experimental settings to explore magnetic and electronic phenomena inherent to its specific atomic arrangement.
Key Properties
Cross-validated computational properties for CaLaFeO4, 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.
Reported Structures
Lowest-energy structures reported for CaLaFeO4, 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. |
|---|---|---|---|---|---|
| I4mm (No. 107) | tetragonal | 0.47 | 0.0767 | -7.935 | 5.29 |
| C2221 (No. 20) | orthorhombic | 1.40 | 0.0776 | -7.934 | 5.27 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 5.27 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 5.57 |
| I4mm (No. 107) | Tetragonal | — | — | — | 5.48 |
| I4mm (No. 107) | Tetragonal | — | — | — | 5.59 |
| I4mm (No. 107) | Tetragonal | — | — | — | 5.29 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 5.46 |
| I4mm (No. 107) | — | — | — | — | — |
| C2221 (No. 20) | — | — | — | — | — |
Applications
Where CaLaFeO4 is used.
Frequently Asked Questions
Common questions about CaLaFeO4, answered from cross-validated data.
What is CaLaFeO4?
CaLaFeO4 is a metastable semiconducting quaternary oxide used primarily in fundamental materials science research.
What is CaLaFeO4 used for?
What is the band gap of CaLaFeO4?
Is CaLaFeO4 a metal, semiconductor, or insulator?
Is CaLaFeO4 thermodynamically stable?
What is the crystal structure of CaLaFeO4?
What is the density of CaLaFeO4?
How many polymorphs of CaLaFeO4 are known?
What elements does CaLaFeO4 contain?
Where does the data for CaLaFeO4 come from?
How It Compares
As a specialized oxide, CaLaFeO4 occupies a distinct niche within the broader family of perovskite-related structures. While it lacks direct structural siblings in this context, it functions as a representative of complex quaternary oxides where the balancing of valence states between iron and the surrounding cations dictates its semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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