Ti3Bi4O12
Ti3Bi4O12 has a DFT band gap of 1.85–2.47 eV across 3 reported structures in 3 space groups; its reference structure is orthorhombic (Fmmm (No. 69)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ti3Bi4O12, 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.
1.85–2.47 eV
Range across DFT structures · ground state: wide gap
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.
Stable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
1 database, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ti3Bi4O12. 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.
0.99 / 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.
0.002 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.
Mixed (most: Fmmm (No. 69))
Crystallography
Reported Structures
Lowest-energy structures reported for Ti3Bi4O12, 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. |
|---|---|---|---|---|---|
| Aea2 (No. 41) | orthorhombic | 2.47 | 0.0000 | -2.316 | — |
| Cc (No. 9) | monoclinic | 2.32 | 0.0010 | -2.315 | — |
| Pc (No. 7) | monoclinic | 2.37 | 0.0023 | -7.739 | 8.00 |
| Aea2 (No. 41) | orthorhombic | 2.44 | 0.0066 | -7.735 | 7.97 |
| Cc (No. 9) | monoclinic | 2.26 | 0.0081 | -7.734 | 8.01 |
| Aea2 (No. 41) | orthorhombic | 1.63 | 0.0407 | -7.701 | 7.76 |
| C2/m (No. 12) | monoclinic | 1.55 | 0.0411 | -7.701 | 7.75 |
| C2/m (No. 12) | monoclinic | 1.85 | 0.0425 | -2.274 | — |
| I4/mmm (No. 139) | tetragonal | 1.40 | 0.0650 | -7.677 | 7.95 |
| Aea2 (No. 41) | orthorhombic | — | — | — | 8.04 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 8.04 |
| Fmmm (No. 69) | orthorhombic | — | — | — | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Ti3Bi4O12.
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 Ti3Bi4O12, answered from cross-validated data.
What is the band gap of Ti3Bi4O12?
Ti3Bi4O12 has a DFT-computed band gap of 1.85–2.47 eV across 3 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Ti3Bi4O12 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 2.47 eV (a semiconductor). Measured gaps are typically larger.
Is Ti3Bi4O12 thermodynamically stable?
Yes — Ti3Bi4O12 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of Ti3Bi4O12?
The reference structure of Ti3Bi4O12 is orthorhombic symmetry, space group Fmmm (No. 69).
What is the density of Ti3Bi4O12?
The computed density of the ground-state structure of Ti3Bi4O12 is 8.04 g/cm³.
How many polymorphs of Ti3Bi4O12 are known?
3 structures of Ti3Bi4O12 are reported across 1 database, spanning 3 distinct space groups.
How is Ti3Bi4O12 synthesized?
Literature-reported routes for Ti3Bi4O12 include sol gel (10 procedures documented).
What elements does Ti3Bi4O12 contain?
Ti3Bi4O12 contains Bi, O, and Ti (3 elements).
Where does the data for Ti3Bi4O12 come from?
Ti3Bi4O12 data is cross-referenced from jarvis, materials_project, cod.
Explore
Related Compounds
Other Perovskite Oxides 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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