Th3As4
Th3As4 is a stable semiconducting thorium arsenide compound.
About Th3As4
Th3As4 is a thorium-based arsenide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the thorium-arsenic binary system. Its stability and electronic properties make it a subject of interest for researchers investigating the fundamental physics of actinide-based semiconductors. The compound has been documented across multiple structural databases, reflecting its well-defined nature in materials science. It serves as a key example of how heavy elements like thorium can form stable, semiconducting compounds with pnictogens.
Key Properties
Cross-validated computational properties for Th3As4, 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 Th3As4. 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 Th3As4, 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 | 0.33 | 0.0000 | -1.390 | — |
| — | — | 0.32 | 0.0000 | -1.343 | — |
| I-43d (No. 220) | cubic | 0.27 | 0.0000 | -41.452 | 9.37 |
| I-43d (No. 220) | cubic | — | — | — | 9.37 |
| I-43d (No. 220) | cubic | — | — | — | 9.38 |
| I-43d (No. 220) | cubic | — | — | — | 9.36 |
Frequently Asked Questions
Common questions about Th3As4, answered from cross-validated data.
What is Th3As4?
Th3As4 is a stable semiconducting thorium arsenide compound.
What is the band gap of Th3As4?
Is Th3As4 a metal, semiconductor, or insulator?
Is Th3As4 thermodynamically stable?
What is the crystal structure of Th3As4?
How many polymorphs of Th3As4 are known?
What elements does Th3As4 contain?
Where does the data for Th3As4 come from?
How It Compares
As a stable binary phase, Th3As4 represents a distinct structural configuration within the landscape of thorium arsenides, serving as a foundational reference point for understanding the electronic and thermodynamic trends of actinide-arsenic materials.
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.
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