BaTeO4
Barium tellurate is a stable, semiconducting inorganic oxide characterized by its structural diversity and defined chemical composition.
About BaTeO4
Barium tellurate is a complex oxide that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an intriguing subject for investigation within the broader family of barium-based tellurates and related inorganic oxides. The material has demonstrated significant structural diversity, with multiple reported configurations across various crystallographic databases, reflecting its complex coordination environment. This structural flexibility is a hallmark of its identity as a stable, well-defined inorganic compound. Its stability suggests potential utility in specialized electronic or optical applications where consistent material behavior is required under varied conditions. As research into tellurium-based oxides expands, this compound serves as a critical reference point for understanding the interplay between barium cations and tellurate polyhedra.
Key Properties
Cross-validated computational properties for BaTeO4, 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 BaTeO4. 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 BaTeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.43 | 0.0000 | -2.058 | — |
| Pbcn (No. 60) | orthorhombic | 2.25 | 0.0000 | -1.891 | — |
| Pbcn (No. 60) | orthorhombic | 2.19 | 0.0000 | -6.392 | 5.25 |
| — | — | 2.75 | 0.0610 | -1.997 | — |
| — | — | 2.75 | 0.0658 | -1.992 | — |
| P21/c (No. 14) | monoclinic | 2.41 | 0.1028 | -6.290 | 4.87 |
| — | — | 2.56 | 0.1230 | -1.935 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.45 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.99 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.87 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.23 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 5.26 |
Applications
Where BaTeO4 is used.
Frequently Asked Questions
Common questions about BaTeO4, answered from cross-validated data.
What is BaTeO4?
Barium tellurate is a stable, semiconducting inorganic oxide characterized by its structural diversity and defined chemical composition.
What is BaTeO4 used for?
What is the band gap of BaTeO4?
Is BaTeO4 a metal, semiconductor, or insulator?
Is BaTeO4 thermodynamically stable?
What is the crystal structure of BaTeO4?
What is the density of BaTeO4?
How many polymorphs of BaTeO4 are known?
What elements does BaTeO4 contain?
Where does the data for BaTeO4 come from?
How It Compares
As a thermodynamically stable member of the barium tellurate family, this compound represents a robust baseline for structural and electronic studies. Unlike more volatile or metastable phases that may require specific synthesis conditions, this material maintains its integrity, providing a reliable platform for exploring the semiconducting properties inherent to its specific atomic arrangement.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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