CaLu2O4
CaLu2O4 is a metastable, insulating ternary oxide containing calcium and lutetium.
About CaLu2O4
CaLu2O4 is a complex oxide composed of calcium, lutetium, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, despite its own metastable nature.
Its structural diversity, evidenced by multiple reported configurations across research databases, makes it a subject of interest for fundamental materials science. It serves as a platform for exploring phase stability and the synthesis of rare-earth-containing oxides.
Key Properties
Cross-validated computational properties for CaLu2O4, aggregated across 5 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 CaLu2O4. 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 CaLu2O4, 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. |
|---|---|---|---|---|---|
| — | — | 4.31 | 0.0186 | -3.724 | — |
| Pnma (No. 62) | orthorhombic | 3.93 | 0.0245 | -3.741 | — |
| Pnma (No. 62) | orthorhombic | 3.90 | 0.0380 | -8.258 | 8.08 |
| — | — | 3.93 | 0.0403 | -3.703 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.10 |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.09 |
Applications
Where CaLu2O4 is used.
Frequently Asked Questions
Common questions about CaLu2O4, answered from cross-validated data.
What is CaLu2O4?
CaLu2O4 is a metastable, insulating ternary oxide containing calcium and lutetium.
What is CaLu2O4 used for?
What is the band gap of CaLu2O4?
Is CaLu2O4 a metal, semiconductor, or insulator?
Is CaLu2O4 thermodynamically stable?
What is the crystal structure of CaLu2O4?
How many polymorphs of CaLu2O4 are known?
What elements does CaLu2O4 contain?
Where does the data for CaLu2O4 come from?
How It Compares
As a metastable oxide, CaLu2O4 occupies a unique niche in the landscape of ternary oxides. While it lacks direct structural analogs in this specific dataset, it represents the broader class of alkaline-earth rare-earth oxides that are frequently investigated for their potential in specialized optical or electronic applications where precise structural control is required.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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