BaGaTe2
BaGaTe2 is a stable, semiconducting ternary chalcogenide composed of barium, gallium, and tellurium.
About BaGaTe2
BaGaTe2 is a ternary chalcogenide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline material of interest for fundamental solid-state research.
Its composition, featuring barium, gallium, and tellurium, places it within a family of complex semiconductors often explored for their optoelectronic potential. The material is characterized by its structural reliability, supported by multiple reported configurations across various materials databases.
Key Properties
Cross-validated computational properties for BaGaTe2, 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.
Reported Structures
Lowest-energy structures reported for BaGaTe2, 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. |
|---|---|---|---|---|---|
| I422 (No. 97) | tetragonal | 0.53 | 0.0000 | -3.961 | 5.32 |
| Pm (No. 6) | — | — | — | — | — |
| — | — | — | — | — | 5.62 |
| P4mm (No. 99) | — | — | — | — | — |
Applications
Where BaGaTe2 is used.
Frequently Asked Questions
Common questions about BaGaTe2, answered from cross-validated data.
What is BaGaTe2?
BaGaTe2 is a stable, semiconducting ternary chalcogenide composed of barium, gallium, and tellurium.
What is BaGaTe2 used for?
What is the band gap of BaGaTe2?
Is BaGaTe2 a metal, semiconductor, or insulator?
Is BaGaTe2 thermodynamically stable?
What is the crystal structure of BaGaTe2?
What is the density of BaGaTe2?
How many polymorphs of BaGaTe2 are known?
What elements does BaGaTe2 contain?
Where does the data for BaGaTe2 come from?
How It Compares
As a standalone representative of its specific ternary composition, BaGaTe2 serves as a foundational example of how alkaline-earth and post-transition metal chalcogenides can achieve thermodynamic stability. It occupies a distinct niche in semiconductor research where structural diversity is key to tailoring electronic performance.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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