BiFeO6PbTi
BiFeO6PbTi has a DFT band gap of 2.03 eV across 1 reported structure in 1 space group; its reference structure is orthorhombic (Imm2 (No. 44)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for BiFeO6PbTi, 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 BiFeO6PbTi. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for BiFeO6PbTi, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for BiFeO6PbTi, 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. |
|---|---|---|---|---|---|
| Imm2 (No. 44) | orthorhombic | 2.03 | 0.0257 | -7.545 | 7.41 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BiFeO6PbTi.
Frequently Asked Questions
Common questions about BiFeO6PbTi, answered from cross-validated data.
What is the band gap of BiFeO6PbTi?
BiFeO6PbTi has a DFT-computed band gap of 2.03 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is BiFeO6PbTi a metal, semiconductor, or insulator?
Is BiFeO6PbTi thermodynamically stable?
What is the crystal structure of BiFeO6PbTi?
What is the density of BiFeO6PbTi?
How is BiFeO6PbTi synthesized?
What elements does BiFeO6PbTi contain?
Where does the data for BiFeO6PbTi come from?
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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