Th3Sb4
Th3Sb4 is a stable thorium-antimonide semimetal used in fundamental materials science research.
About Th3Sb4
Th3Sb4 is a distinct thorium-antimonide compound that exhibits a near-zero-gap electronic character. As a semimetallic material, it occupies a unique position in the study of actinide-based intermetallics, where its electronic structure is dictated by the interplay between thorium and antimony atoms.
This compound is recognized for being thermodynamically stable, as it resides on the convex hull. Its structural consistency across multiple databases highlights its significance as a well-defined phase in the thorium-antimony binary system, providing a stable platform for investigating semimetallic behavior in heavy-metal compounds.
Key Properties
Cross-validated computational properties for Th3Sb4, 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 Th3Sb4. 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 Th3Sb4, 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. |
|---|---|---|---|---|---|
| I-43d (No. 220) | cubic | 0.08 | 0.0000 | -0.963 | — |
| I-43d (No. 220) | cubic | 0.04 | 0.0000 | -47.282 | 9.27 |
| — | — | 0.00 | 0.0000 | -0.936 | — |
| I-43d (No. 220) | cubic | — | — | — | 9.51 |
| I-43d (No. 220) | cubic | — | — | — | 9.23 |
| I-43d (No. 220) | cubic | — | — | — | 9.55 |
| I-43d (No. 220) | cubic | — | — | — | 9.27 |
| I-43d (No. 220) | cubic | — | — | — | 9.31 |
Applications
Where Th3Sb4 is used.
Frequently Asked Questions
Common questions about Th3Sb4, answered from cross-validated data.
What is Th3Sb4?
Th3Sb4 is a stable thorium-antimonide semimetal used in fundamental materials science research.
What is Th3Sb4 used for?
What is the band gap of Th3Sb4?
Is Th3Sb4 a metal, semiconductor, or insulator?
Is Th3Sb4 thermodynamically stable?
What is the crystal structure of Th3Sb4?
How many polymorphs of Th3Sb4 are known?
What elements does Th3Sb4 contain?
Where does the data for Th3Sb4 come from?
How It Compares
As a stable thorium-antimonide, Th3Sb4 serves as a foundational example of actinide-based semimetals. Without other closely related phases in this specific structural class to compare against, it stands as a primary reference point for understanding the electronic and thermodynamic properties of thorium-rich antimonides.
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)
- 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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