Ca2LaSbO6
Ca2LaSbO6 is a stable, wide-band-gap insulating oxide compound composed of calcium, lanthanum, antimony, and oxygen.
About Ca2LaSbO6
Ca2LaSbO6 is a complex oxide characterized by its wide-band-gap insulating electronic profile. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement of calcium, lanthanum, antimony, and oxygen atoms.
This material is notable for its structural diversity, with numerous reported configurations across major databases. Its stability and insulating nature make it a subject of interest for researchers investigating dielectric or host-lattice applications in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ca2LaSbO6, 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 Ca2LaSbO6. 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 Ca2LaSbO6, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 3.71 | 0.0000 | -7.376 | 5.17 |
| P21/c (No. 14) | monoclinic | 3.40 | 0.0000 | -2.869 | — |
| — | — | 3.59 | 0.0171 | -2.899 | — |
| — | — | 4.14 | 0.0326 | -2.884 | — |
| P21/c (No. 14) | monoclinic | 3.49 | 0.0504 | -7.326 | 5.06 |
| Pn-3 (No. 201) | cubic | 3.59 | 0.1167 | -7.260 | 4.93 |
| P4/mnc (No. 128) | tetragonal | 2.98 | 0.1643 | -7.212 | 4.86 |
| Fm-3m (No. 225) | cubic | 2.92 | 0.3013 | -7.075 | 4.61 |
| Pc (No. 7) | monoclinic | — | — | — | 5.17 |
| P4/mnc (No. 128) | tetragonal | — | — | — | 5.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.06 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.28 |
Applications
Where Ca2LaSbO6 is used.
Frequently Asked Questions
Common questions about Ca2LaSbO6, answered from cross-validated data.
What is Ca2LaSbO6?
Ca2LaSbO6 is a stable, wide-band-gap insulating oxide compound composed of calcium, lanthanum, antimony, and oxygen.
What is Ca2LaSbO6 used for?
What is the band gap of Ca2LaSbO6?
Is Ca2LaSbO6 a metal, semiconductor, or insulator?
Is Ca2LaSbO6 thermodynamically stable?
What is the crystal structure of Ca2LaSbO6?
How many polymorphs of Ca2LaSbO6 are known?
What elements does Ca2LaSbO6 contain?
Where does the data for Ca2LaSbO6 come from?
How It Compares
As a distinct oxide phase, Ca2LaSbO6 serves as a stable representative of complex quaternary systems, providing a reliable structural template for exploring the interplay between its constituent alkaline earth and rare-earth elements.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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