Ba2TeO
Ba2TeO is a thermodynamically stable, semiconducting ternary oxide compound.
About Ba2TeO
Ba2TeO is a thermodynamically stable inorganic compound that exists firmly on the convex hull, indicating robust structural integrity. As a semiconducting material, it occupies a specific niche in solid-state chemistry where its unique arrangement of barium, tellurium, and oxygen atoms dictates its electronic behavior.
This compound is characterized by significant structural diversity, with multiple documented configurations across materials databases. Its stability and semiconducting nature make it a subject of interest for researchers investigating complex ternary oxides and their potential for advanced electronic applications.
Key Properties
Cross-validated computational properties for Ba2TeO, 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 Ba2TeO. 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 Ba2TeO, 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. |
|---|---|---|---|---|---|
| — | — | 1.81 | 0.0017 | -2.263 | — |
| P4/nmm (No. 129) | tetragonal | 1.75 | 0.0055 | -2.335 | — |
| — | — | 1.66 | 0.0628 | -2.202 | — |
| — | — | 1.63 | 0.0633 | -2.202 | — |
| P4/nmm (No. 129) | tetragonal | 1.78 | 0.0802 | -5.316 | 5.28 |
| — | — | 1.43 | 0.1485 | -2.116 | — |
| — | — | 1.76 | 0.1702 | -2.095 | — |
| — | — | 0.96 | 0.2241 | -2.041 | — |
| — | — | 1.79 | 0.2413 | -2.024 | — |
| — | — | 0.24 | 0.3583 | -1.907 | — |
| — | — | 1.11 | 0.5109 | -1.754 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.51 |
Applications
Where Ba2TeO is used.
Frequently Asked Questions
Common questions about Ba2TeO, answered from cross-validated data.
What is Ba2TeO?
Ba2TeO is a thermodynamically stable, semiconducting ternary oxide compound.
What is Ba2TeO used for?
What is the band gap of Ba2TeO?
Is Ba2TeO a metal, semiconductor, or insulator?
Is Ba2TeO thermodynamically stable?
What is the crystal structure of Ba2TeO?
How many polymorphs of Ba2TeO are known?
What elements does Ba2TeO contain?
Where does the data for Ba2TeO come from?
How It Compares
As a standalone entry in this context, Ba2TeO represents a stable, semiconducting member of the ternary oxide family, serving as a baseline for understanding how the coordination of barium and tellurium within an oxygen framework influences material performance.
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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