CaTi4Cu3O12
CaTi4Cu3O12 has a DFT band gap of Metallic / not reported across 2 reported structures in 2 space groups; its reference structure is cubic (Im-3 (No. 204)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CaTi4Cu3O12, aggregated across 1 database.
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.
Metallic / not reported
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.
0.033 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.
2
1 database, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaTi4Cu3O12. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.92 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.019 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CaTi4Cu3O12, 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 | 0.0325 | -2.510 | — |
| Im-3 (No. 204) | cubic | 0.00 | 0.0513 | -7.966 | 4.91 |
| Im-3m (No. 229) | cubic | 0.00 | 0.4232 | -2.120 | — |
| 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
Synthesis Routes
Literature-extracted synthesis procedures targeting CaTi4Cu3O12.
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Reference
Frequently Asked Questions
Common questions about CaTi4Cu3O12, answered from cross-validated data.
What is the band gap of CaTi4Cu3O12?
The reported DFT structures of CaTi4Cu3O12 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.
More questions
Is CaTi4Cu3O12 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is CaTi4Cu3O12 thermodynamically stable?
CaTi4Cu3O12 has a lowest energy above hull of 0.033 eV/atom (metastable).
What is the crystal structure of CaTi4Cu3O12?
The reference structure of CaTi4Cu3O12 is cubic symmetry, space group Im-3 (No. 204).
How many polymorphs of CaTi4Cu3O12 are known?
2 structures of CaTi4Cu3O12 are reported across 1 database, spanning 2 distinct space groups.
How is CaTi4Cu3O12 synthesized?
Literature-reported routes for CaTi4Cu3O12 include sol gel (10 procedures documented).
What elements does CaTi4Cu3O12 contain?
CaTi4Cu3O12 contains Ca, Cu, O, and Ti (4 elements).
Where does the data for CaTi4Cu3O12 come from?
CaTi4Cu3O12 data is cross-referenced from jarvis, materials_project, cod.
Explore
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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