N6Ta2Th2
This compound is a complex ternary nitride involving tantalum and thorium. It is primarily studied in materials science research for its structural properties and potential behavior as a ceramic material.
NTaTh
Overview
Key Properties
Cross-validated computational properties for N6Ta2Th2, 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.
0.08–0.40 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.
7
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for N6Ta2Th2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.35 | 0.0000 | -31.630 | 11.50 |
| Imma (No. 74) | orthorhombic | 0.40 | 0.0230 | -31.607 | 11.42 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1325 | -31.497 | 11.51 |
| Pm-3m (No. 221) | cubic | 0.08 | 0.2313 | -31.398 | 11.25 |
| — | — | — | — | — | 11.50 |
| — | — | — | — | — | 11.50 |
| Cmcm (No. 63) | — | — | — | — | — |
Uses
Applications
Where N6Ta2Th2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about N6Ta2Th2, answered from cross-validated data.
What is N6Ta2Th2?
This compound is a complex ternary nitride involving tantalum and thorium. It is primarily studied in materials science research for its structural properties and potential behavior as a ceramic material.
More questions
What is N6Ta2Th2 used for?
N6Ta2Th2 is used in materials science research and solid-state chemistry studies.
What is the band gap of N6Ta2Th2?
N6Ta2Th2 has a DFT-computed band gap of 0.08–0.40 eV across 7 reported structures.
Is N6Ta2Th2 a metal, semiconductor, or insulator?
With a band gap up to 0.40 eV it is a semiconductor.
Is N6Ta2Th2 thermodynamically stable?
Yes — N6Ta2Th2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of N6Ta2Th2?
The lowest-energy reported polymorph of N6Ta2Th2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of N6Ta2Th2?
The computed density of the ground-state structure of N6Ta2Th2 is 11.50 g/cm³.
How many polymorphs of N6Ta2Th2 are known?
7 structures of N6Ta2Th2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does N6Ta2Th2 contain?
N6Ta2Th2 contains N, Ta, and Th (3 elements).
Where does the data for N6Ta2Th2 come from?
N6Ta2Th2 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
Analyze N6Ta2Th2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →