Bi2TeO6
Bi2TeO6 is a thermodynamically stable semiconducting oxide compound containing bismuth, tellurium, and oxygen.
About Bi2TeO6
Bi2TeO6 is a complex oxide composed of bismuth, tellurium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that is well-suited for further investigation in solid-state chemistry. Its electronic character is defined as semiconducting, which makes it a compelling candidate for research into functional electronic materials. The compound is supported by multiple reported structural variations across major databases, highlighting its significance in materials discovery. It serves as a valuable subject for understanding the interplay between heavy metal cations and oxygen coordination in complex lattices.
Key Properties
Cross-validated computational properties for Bi2TeO6, aggregated across 3 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 Bi2TeO6. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Bi2TeO6, 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. |
|---|---|---|---|---|---|
| — | — | 1.34 | 0.0000 | -1.433 | — |
| Cmce (No. 64) | orthorhombic | 1.31 | 0.0000 | -1.289 | — |
| Cmce (No. 64) | orthorhombic | 1.26 | 0.0000 | -6.129 | 8.87 |
| Cmce (No. 64) | orthorhombic | — | — | — | 9.23 |
| Cmce (No. 64) | orthorhombic | — | — | — | 8.50 |
| Cmce (No. 64) | orthorhombic | — | — | — | 8.80 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Bi2TeO6.
Applications
Where Bi2TeO6 is used.
Frequently Asked Questions
Common questions about Bi2TeO6, answered from cross-validated data.
What is Bi2TeO6?
Bi2TeO6 is a thermodynamically stable semiconducting oxide compound containing bismuth, tellurium, and oxygen.
What is Bi2TeO6 used for?
What is the band gap of Bi2TeO6?
Is Bi2TeO6 a metal, semiconductor, or insulator?
Is Bi2TeO6 thermodynamically stable?
What is the crystal structure of Bi2TeO6?
How many polymorphs of Bi2TeO6 are known?
How is Bi2TeO6 synthesized?
What elements does Bi2TeO6 contain?
Where does the data for Bi2TeO6 come from?
How It Compares
As a distinct oxide phase, Bi2TeO6 occupies a unique position within the broader landscape of bismuth-tellurium-oxygen compounds, serving as a stable reference point for exploring the electronic and structural diversity of this chemical system.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Bi2TeO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →