TaSN
Tantalum sulfonitride is a ternary inorganic compound composed of tantalum, sulfur, and nitrogen. It is primarily studied by researchers for its potential as a photocatalyst in light-driven chemical reactions.
NSTa
Overview
Key Properties
Cross-validated computational properties for TaSN, 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.
0.46 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.
0.147 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TaSN, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.46 | 0.1466 | -9.233 | 9.67 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1484 | -9.231 | 9.14 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.02 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.64 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.79 |
| P21/c (No. 14) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 5.72 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.96 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.78 |
Uses
Applications
Where TaSN is used.
PhotocatalysisMaterials science research
Reference
Frequently Asked Questions
Common questions about TaSN, answered from cross-validated data.
What is TaSN?
Tantalum sulfonitride is a ternary inorganic compound composed of tantalum, sulfur, and nitrogen. It is primarily studied by researchers for its potential as a photocatalyst in light-driven chemical reactions.
More questions
What is TaSN used for?
TaSN is used in photocatalysis and materials science research.
What is the band gap of TaSN?
TaSN has a DFT-computed band gap of 0.46 eV across 10 reported structures.
Is TaSN a metal, semiconductor, or insulator?
With a band gap up to 0.46 eV it is a semiconductor.
Is TaSN thermodynamically stable?
TaSN has a lowest energy above hull of 0.147 eV/atom (above hull).
What is the crystal structure of TaSN?
The lowest-energy reported polymorph of TaSN is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of TaSN?
The computed density of the ground-state structure of TaSN is 9.67 g/cm³.
How many polymorphs of TaSN are known?
10 structures of TaSN are reported across 3 databases, spanning 4 distinct space groups.
What elements does TaSN contain?
TaSN contains N, S, and Ta (3 elements).
Where does the data for TaSN come from?
TaSN 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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