BaTe2
Barium ditelluride is a thermodynamically stable semiconducting compound formed from barium and tellurium.
About BaTe2
Barium ditelluride is a binary inorganic compound composed of barium and tellurium. It is characterized as a semiconducting material that maintains thermodynamic stability, sitting directly on the convex hull of its constituent elements. Its structural versatility is evidenced by the extensive number of reported configurations found across major materials databases.
This compound represents a significant subject of study for researchers investigating chalcogenide-based semiconductors. Its stable nature and electronic profile make it a compelling candidate for exploring fundamental solid-state chemistry and potential applications in electronic or optoelectronic device development.
Key Properties
Cross-validated computational properties for BaTe2, aggregated across 4 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 BaTe2. 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 BaTe2, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.35 | 0.0000 | -4.210 | 5.44 |
| — | — | 0.47 | 0.0031 | -1.191 | — |
| I4/mcm (No. 140) | tetragonal | 0.61 | 0.0073 | -1.264 | — |
| C2/m (No. 12) | monoclinic | 0.04 | 0.0526 | -1.219 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0767 | -1.195 | — |
| — | — | 0.00 | 0.5655 | -0.628 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.6258 | -0.646 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6712 | -0.600 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.7425 | -0.529 | — |
| — | — | 0.00 | 1.1052 | -0.089 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.78 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.21 |
Applications
Where BaTe2 is used.
Frequently Asked Questions
Common questions about BaTe2, answered from cross-validated data.
What is BaTe2?
Barium ditelluride is a thermodynamically stable semiconducting compound formed from barium and tellurium.
What is BaTe2 used for?
What is the band gap of BaTe2?
Is BaTe2 a metal, semiconductor, or insulator?
Is BaTe2 thermodynamically stable?
What is the crystal structure of BaTe2?
What is the density of BaTe2?
How many polymorphs of BaTe2 are known?
What elements does BaTe2 contain?
Where does the data for BaTe2 come from?
How It Compares
As a stable binary telluride, BaTe2 serves as a foundational example of barium-based chalcogenide chemistry, providing a baseline for understanding how these elements organize into diverse structural frameworks.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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