BaBi3Fe3O12Ti
BaBi3Fe3O12Ti has a DFT band gap of 2.06 eV across 1 reported structure in 1 space group; its reference structure is trigonal (R3 (No. 146)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for BaBi3Fe3O12Ti, 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.
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 BaBi3Fe3O12Ti. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for BaBi3Fe3O12Ti, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for BaBi3Fe3O12Ti, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 2.06 | 0.0359 | -7.406 | 7.42 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaBi3Fe3O12Ti.
Frequently Asked Questions
Common questions about BaBi3Fe3O12Ti, answered from cross-validated data.
What is the band gap of BaBi3Fe3O12Ti?
BaBi3Fe3O12Ti has a DFT-computed band gap of 2.06 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is BaBi3Fe3O12Ti a metal, semiconductor, or insulator?
Is BaBi3Fe3O12Ti thermodynamically stable?
What is the crystal structure of BaBi3Fe3O12Ti?
What is the density of BaBi3Fe3O12Ti?
How is BaBi3Fe3O12Ti synthesized?
What elements does BaBi3Fe3O12Ti contain?
Where does the data for BaBi3Fe3O12Ti come from?
Related Compounds
Other Lead-Free Piezoelectrics 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)
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