Th3N4
Th3N4 is a thermodynamically stable, semiconducting binary nitride of thorium used in solid-state materials research.
About Th3N4
Th3N4 is a thorium-based nitride that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the thorium-nitrogen system, drawing significant interest for its structural integrity and potential for specialized electronic applications.
With multiple reported structures documented across various databases, this material is a subject of ongoing investigation in solid-state chemistry. Its stability and distinct electronic character make it a compelling candidate for researchers exploring the synthesis and characterization of actinide-based semiconductors.
Key Properties
Cross-validated computational properties for Th3N4, 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 Th3N4. 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 Th3N4, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.66 | 0.0000 | -1.824 | — |
| — | — | 1.59 | 0.0000 | -1.731 | — |
| R-3m (No. 166) | trigonal | 1.44 | 0.0000 | -38.590 | 10.49 |
| R-3m (No. 166) | trigonal | — | — | — | 10.52 |
| P-3m1 (No. 164) | trigonal | — | — | — | 9.06 |
| R-3m (No. 166) | trigonal | — | — | — | 10.53 |
| R-3m (No. 166) | trigonal | — | — | — | 10.45 |
| R-3m (No. 166) | trigonal | — | — | — | 10.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 10.45 |
| C2/m (No. 12) | monoclinic | — | — | — | 10.28 |
| R-3m (No. 166) | trigonal | — | — | — | 10.57 |
Applications
Where Th3N4 is used.
Frequently Asked Questions
Common questions about Th3N4, answered from cross-validated data.
What is Th3N4?
Th3N4 is a thermodynamically stable, semiconducting binary nitride of thorium used in solid-state materials research.
What is Th3N4 used for?
What is the band gap of Th3N4?
Is Th3N4 a metal, semiconductor, or insulator?
Is Th3N4 thermodynamically stable?
What is the crystal structure of Th3N4?
How many polymorphs of Th3N4 are known?
What elements does Th3N4 contain?
Where does the data for Th3N4 come from?
How It Compares
As a thermodynamically stable thorium nitride, Th3N4 occupies a unique position in the landscape of actinide binary compounds. It serves as a primary reference point for understanding the bonding and structural diversity of nitrogen-rich thorium phases, providing a baseline for future explorations into more complex actinide-based material systems.
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)
- 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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