TeBr2
TeBr2 is a semiconducting tellurium bromide compound characterized by its metastable nature and diverse structural possibilities.
About TeBr2
TeBr2 is a binary halide compound consisting of tellurium and bromine. It exhibits semiconducting electronic properties, making it a subject of interest for fundamental studies in chalcogen-halogen chemistry and solid-state physics.
Due to its position above the thermodynamic stability hull, this compound is considered metastable. Despite this, it remains a significant subject for researchers, as evidenced by the extensive collection of reported structural configurations found in material databases.
Key Properties
Cross-validated computational properties for TeBr2, 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 TeBr2. 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 TeBr2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -0.148 | — |
| P42/mnm (No. 136) | tetragonal | 0.67 | 0.0417 | -0.106 | — |
| P42/mnm (No. 136) | tetragonal | 0.67 | 0.0417 | -0.106 | — |
| P42/mnm (No. 136) | tetragonal | 0.67 | 0.1378 | -2.681 | 3.26 |
| — | — | 0.73 | 0.1453 | -0.380 | — |
| — | — | 0.00 | 0.1601 | -0.366 | — |
| — | — | 0.00 | 0.1619 | -0.364 | — |
| — | — | 0.00 | 0.1624 | -0.363 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.3895 | 0.242 | — |
| — | — | 0.00 | 0.5653 | 0.040 | — |
| — | — | 0.00 | 1.0619 | 0.536 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.88 |
Applications
Where TeBr2 is used.
Frequently Asked Questions
Common questions about TeBr2, answered from cross-validated data.
What is TeBr2?
TeBr2 is a semiconducting tellurium bromide compound characterized by its metastable nature and diverse structural possibilities.
What is TeBr2 used for?
What is the band gap of TeBr2?
Is TeBr2 a metal, semiconductor, or insulator?
Is TeBr2 thermodynamically stable?
What is the crystal structure of TeBr2?
How many polymorphs of TeBr2 are known?
What elements does TeBr2 contain?
Where does the data for TeBr2 come from?
How It Compares
As a binary tellurium bromide, TeBr2 occupies a specialized niche in inorganic chemistry, representing the complex interplay between heavy chalcogens and halogens where structural diversity is high but thermodynamic stability is challenging to maintain.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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