CaCu3O12Ti4
CaCu3O12Ti4 has a DFT band gap of Metallic / not reported across 5 reported structures in 2 space groups; its reference structure is cubic (Im-3 (No. 204)). Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for CaCu3O12Ti4, 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.
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 CaCu3O12Ti4. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for CaCu3O12Ti4, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CaCu3O12Ti4, 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. |
|---|---|---|---|---|---|
| Im-3 (No. 204) | cubic | 0.00 | 0.0513 | -7.966 | 4.91 |
| Im-3m (No. 229) | cubic | 0.00 | 0.4365 | -7.581 | 4.42 |
| Im-3 (No. 204) | cubic | — | — | — | 5.05 |
| Im-3m (No. 229) | cubic | — | — | — | 5.05 |
| Im-3 (No. 204) | cubic | — | — | — | 5.03 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCu3O12Ti4.
Frequently Asked Questions
Common questions about CaCu3O12Ti4, answered from cross-validated data.
What is the band gap of CaCu3O12Ti4?
The reported DFT structures of CaCu3O12Ti4 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is CaCu3O12Ti4 a metal, semiconductor, or insulator?
Is CaCu3O12Ti4 thermodynamically stable?
What is the crystal structure of CaCu3O12Ti4?
What is the density of CaCu3O12Ti4?
How many polymorphs of CaCu3O12Ti4 are known?
How is CaCu3O12Ti4 synthesized?
What elements does CaCu3O12Ti4 contain?
Where does the data for CaCu3O12Ti4 come from?
Related Compounds
Other Perovskite Titanates in the database.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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