Ca2TaBiO6
This material is a complex oxide belonging to the double perovskite family. It is primarily utilized in advanced materials research for its potential dielectric and electronic properties.
Overview
Key Properties
Cross-validated computational properties for Ca2TaBiO6, 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.
1.80 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.
0.089 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2TaBiO6, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.80 | 0.0887 | -7.881 | 6.69 |
| P21/m (No. 11) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.69 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.06 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.85 |
Uses
Applications
Where Ca2TaBiO6 is used.
Materials science researchSolid-state physics studiesDielectric material development
Reference
Frequently Asked Questions
Common questions about Ca2TaBiO6, answered from cross-validated data.
What is Ca2TaBiO6?
This material is a complex oxide belonging to the double perovskite family. It is primarily utilized in advanced materials research for its potential dielectric and electronic properties.
More questions
What is Ca2TaBiO6 used for?
Ca2TaBiO6 is used in materials science research, solid-state physics studies, and dielectric material development.
What is the band gap of Ca2TaBiO6?
Ca2TaBiO6 has a DFT-computed band gap of 1.80 eV across 5 reported structures.
Is Ca2TaBiO6 a metal, semiconductor, or insulator?
With a band gap up to 1.80 eV it is a semiconductor.
Is Ca2TaBiO6 thermodynamically stable?
Ca2TaBiO6 has a lowest energy above hull of 0.089 eV/atom (metastable).
What is the crystal structure of Ca2TaBiO6?
The lowest-energy reported polymorph of Ca2TaBiO6 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of Ca2TaBiO6?
The computed density of the ground-state structure of Ca2TaBiO6 is 6.69 g/cm³.
How many polymorphs of Ca2TaBiO6 are known?
5 structures of Ca2TaBiO6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca2TaBiO6 contain?
Ca2TaBiO6 contains Bi, Ca, O, and Ta (4 elements).
Where does the data for Ca2TaBiO6 come from?
Ca2TaBiO6 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Lead-Free Piezoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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