Al2CeLaO6
Al2CeLaO6 has a DFT band gap of 0.02–0.27 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is trigonal (R32 (No. 155)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al2CeLaO6, aggregated across 2 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.
0.02–0.27 eV
Range across DFT structures
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.
0.005 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al2CeLaO6, 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. |
|---|---|---|---|---|---|
| R32 (No. 155) | trigonal | 0.02 | 0.0052 | -8.471 | 6.44 |
| Fm-3m (No. 225) | cubic | 0.27 | 0.0115 | -8.465 | 6.48 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0126 | -8.464 | 6.50 |
| P4/mmm (No. 123) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Al2CeLaO6, answered from cross-validated data.
What is the band gap of Al2CeLaO6?
Al2CeLaO6 has a DFT-computed band gap of 0.02–0.27 eV across 4 reported structures.
More questions
Is Al2CeLaO6 a metal, semiconductor, or insulator?
With a band gap up to 0.27 eV it is a semiconductor.
Is Al2CeLaO6 thermodynamically stable?
Al2CeLaO6 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of Al2CeLaO6?
The lowest-energy reported polymorph of Al2CeLaO6 is trigonal symmetry, space group R32 (No. 155).
What is the density of Al2CeLaO6?
The computed density of the ground-state structure of Al2CeLaO6 is 6.44 g/cm³.
How many polymorphs of Al2CeLaO6 are known?
4 structures of Al2CeLaO6 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Al2CeLaO6 contain?
Al2CeLaO6 contains Al, Ce, La, and O (4 elements).
Where does the data for Al2CeLaO6 come from?
Al2CeLaO6 data is cross-referenced from materials_project, nomad.
Explore
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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