TiCdO3
Cadmium titanium trioxide is a complex oxide material that belongs to the perovskite family. It is primarily studied in materials science for its structural properties and potential utility in advanced electronic and optical research.
Overview
Key Properties
Cross-validated computational properties for TiCdO3, 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.
1.45–2.91 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.
27
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiCdO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.91 | 0.0000 | -7.411 | 5.81 |
| Pna21 (No. 33) | orthorhombic | 2.42 | 0.0387 | -7.373 | 6.27 |
| Pmc21 (No. 26) | orthorhombic | 2.46 | 0.0396 | -7.372 | 6.03 |
| Pnma (No. 62) | orthorhombic | 2.12 | 0.0425 | -7.369 | 6.08 |
| P-1 (No. 2) | triclinic | 2.78 | 0.1659 | -7.245 | 3.54 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1982 | -7.213 | 5.89 |
| Pmc21 (No. 26) | orthorhombic | 1.45 | 0.2201 | -7.191 | 5.40 |
| P1 (No. 1) | triclinic | 0.00 | 1.1145 | -6.297 | 2.49 |
| Pm-3m (No. 221) | cubic | 0.00 | 2.0083 | -5.403 | 5.04 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.08 |
| Pna21 (No. 33) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 5.96 |
Uses
Applications
Where TiCdO3 is used.
semiconductor researchdielectric material studiesphotocatalysis experiments
Reference
Frequently Asked Questions
Common questions about TiCdO3, answered from cross-validated data.
What is TiCdO3?
Cadmium titanium trioxide is a complex oxide material that belongs to the perovskite family. It is primarily studied in materials science for its structural properties and potential utility in advanced electronic and optical research.
More questions
What is TiCdO3 used for?
TiCdO3 is used in semiconductor research, dielectric material studies, and photocatalysis experiments.
What is the band gap of TiCdO3?
TiCdO3 has a DFT-computed band gap of 1.45–2.91 eV across 27 reported structures.
Is TiCdO3 a metal, semiconductor, or insulator?
With a band gap up to 2.91 eV it is a semiconductor.
Is TiCdO3 thermodynamically stable?
Yes — TiCdO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TiCdO3?
The lowest-energy reported polymorph of TiCdO3 is trigonal symmetry, space group R-3 (No. 148).
What is the density of TiCdO3?
The computed density of the ground-state structure of TiCdO3 is 5.81 g/cm³.
How many polymorphs of TiCdO3 are known?
27 structures of TiCdO3 are reported across 3 databases, spanning 7 distinct space groups.
What elements does TiCdO3 contain?
TiCdO3 contains Cd, O, and Ti (3 elements).
Where does the data for TiCdO3 come from?
TiCdO3 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Transparent Conducting Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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