CaTa2Bi2O9
This compound is a complex oxide belonging to the bismuth-layered perovskite family. It is primarily investigated for its potential functional properties in electronic and dielectric materials.
Overview
Key Properties
Cross-validated computational properties for CaTa2Bi2O9, 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.
0.07–2.93 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaTa2Bi2O9, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.93 | 0.0000 | -8.424 | 8.27 |
| P-1 (No. 2) | triclinic | 2.23 | 0.0413 | -8.382 | 7.95 |
| I4/mmm (No. 139) | tetragonal | 0.07 | 0.6793 | -7.744 | 8.46 |
| P-1 (No. 2) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 8.27 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 8.77 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.47 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.95 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 8.45 |
| Cmc21 (No. 36) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 8.14 |
Uses
Applications
Where CaTa2Bi2O9 is used.
Dielectric materialsFerroelectric researchElectronic component development
Reference
Frequently Asked Questions
Common questions about CaTa2Bi2O9, answered from cross-validated data.
What is CaTa2Bi2O9?
This compound is a complex oxide belonging to the bismuth-layered perovskite family. It is primarily investigated for its potential functional properties in electronic and dielectric materials.
More questions
What is CaTa2Bi2O9 used for?
CaTa2Bi2O9 is used in dielectric materials, ferroelectric research, and electronic component development.
What is the band gap of CaTa2Bi2O9?
CaTa2Bi2O9 has a DFT-computed band gap of 0.07–2.93 eV across 11 reported structures.
Is CaTa2Bi2O9 a metal, semiconductor, or insulator?
With a band gap up to 2.93 eV it is a semiconductor.
Is CaTa2Bi2O9 thermodynamically stable?
Yes — CaTa2Bi2O9 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaTa2Bi2O9?
The lowest-energy reported polymorph of CaTa2Bi2O9 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of CaTa2Bi2O9?
The computed density of the ground-state structure of CaTa2Bi2O9 is 8.27 g/cm³.
How many polymorphs of CaTa2Bi2O9 are known?
11 structures of CaTa2Bi2O9 are reported across 3 databases, spanning 3 distinct space groups.
What elements does CaTa2Bi2O9 contain?
CaTa2Bi2O9 contains Bi, Ca, O, and Ta (4 elements).
Where does the data for CaTa2Bi2O9 come from?
CaTa2Bi2O9 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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