Th3N4
Thorium nitride is a ceramic material composed of thorium and nitrogen. It is primarily studied for its potential roles in advanced nuclear fuel cycles and as a high-temperature structural material.
NTh
Overview
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.
1.44 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 3 space groups
Crystallography
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 | 1.44 | 0.0000 | -38.590 | 10.49 |
| R-3m (No. 166) | Trigonal | — | — | — | 10.45 |
| R-3m (No. 166) | Trigonal | — | — | — | 10.57 |
| R-3m (No. 166) | Trigonal | — | — | — | 10.49 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 9.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.28 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.45 |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where Th3N4 is used.
Nuclear fuel researchHigh-temperature ceramic development
Reference
Frequently Asked Questions
Common questions about Th3N4, answered from cross-validated data.
What is Th3N4?
Thorium nitride is a ceramic material composed of thorium and nitrogen. It is primarily studied for its potential roles in advanced nuclear fuel cycles and as a high-temperature structural material.
More questions
What is Th3N4 used for?
Th3N4 is used in nuclear fuel research and high-temperature ceramic development.
What is the band gap of Th3N4?
Th3N4 has a DFT-computed band gap of 1.44 eV across 8 reported structures.
Is Th3N4 a metal, semiconductor, or insulator?
With a band gap up to 1.44 eV it is a semiconductor.
Is Th3N4 thermodynamically stable?
Yes — Th3N4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Th3N4?
The lowest-energy reported polymorph of Th3N4 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Th3N4?
The computed density of the ground-state structure of Th3N4 is 10.49 g/cm³.
How many polymorphs of Th3N4 are known?
8 structures of Th3N4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Th3N4 contain?
Th3N4 contains N and Th (2 elements).
Where does the data for Th3N4 come from?
Th3N4 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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