ThBr4
Thorium tetrabromide
Thorium tetrabromide is a thermodynamically stable semiconducting thorium halide used in advanced detection technologies.
About Thorium tetrabromide
Thorium tetrabromide is a semiconducting inorganic halide that sits firmly on the convex hull, indicating high thermodynamic stability. Its structural versatility is highlighted by a significant number of reported configurations across major materials databases, making it a subject of interest for fundamental solid-state research.
Due to its electronic properties, this compound is primarily investigated for its potential in specialized sensing applications. Its stability and characteristic electronic behavior allow it to function effectively in environments where reliable material performance is required.
Key Properties
Cross-validated computational properties for Thorium tetrabromide, 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 ThBr4. 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 ThBr4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 3.17 | 0.0000 | -1.817 | — |
| — | — | 2.96 | 0.0000 | -1.990 | — |
| I41/a (No. 88) | tetragonal | 2.82 | 0.0000 | -4.964 | 5.70 |
| I41/amd (No. 141) | tetragonal | 2.94 | 0.0099 | -4.954 | 5.59 |
| I41/amd (No. 141) | tetragonal | 3.16 | 0.0148 | -1.802 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.63 |
| C2/m (No. 12) | monoclinic | — | — | — | 9.84 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.77 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.91 |
| I41/a (No. 88) | tetragonal | — | — | — | 5.51 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.77 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.54 |
Applications
Where Thorium tetrabromide is used.
Frequently Asked Questions
Common questions about Thorium tetrabromide, answered from cross-validated data.
What is ThBr4?
Thorium tetrabromide is a thermodynamically stable semiconducting thorium halide used in advanced detection technologies.
What is ThBr4 used for?
What is the band gap of ThBr4?
Is ThBr4 a metal, semiconductor, or insulator?
Is ThBr4 thermodynamically stable?
What is the crystal structure of ThBr4?
What is the density of ThBr4?
How many polymorphs of ThBr4 are known?
What elements does ThBr4 contain?
Where does the data for ThBr4 come from?
How It Compares
As a distinct thorium-based halide, this compound represents a key structural archetype within its chemical family. It serves as a primary reference point for understanding the behavior of heavy-metal halides, offering a stable framework for researchers studying the intersection of actinide chemistry and semiconductor physics.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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