Ta2Ni3S8
Ta2Ni3S8 is a thermodynamically stable semiconducting sulfide compound characterized by its structural versatility.
About Ta2Ni3S8
Ta2Ni3S8 is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for fundamental materials research.
Its structural diversity is evidenced by multiple reported configurations across various databases. This complexity suggests a flexible lattice architecture that may offer unique pathways for charge transport and electronic modulation in specialized applications.
Key Properties
Cross-validated computational properties for Ta2Ni3S8, 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 Ta2Ni3S8. 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 Ta2Ni3S8, 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. |
|---|---|---|---|---|---|
| — | — | 0.80 | 0.0000 | -0.912 | — |
| Pbam (No. 55) | orthorhombic | 0.53 | 0.0000 | -6.750 | 5.42 |
| Pbam (No. 55) | orthorhombic | 0.50 | 0.0000 | -0.817 | — |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.61 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.50 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.45 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.58 |
Applications
Where Ta2Ni3S8 is used.
Frequently Asked Questions
Common questions about Ta2Ni3S8, answered from cross-validated data.
What is Ta2Ni3S8?
Ta2Ni3S8 is a thermodynamically stable semiconducting sulfide compound characterized by its structural versatility.
What is Ta2Ni3S8 used for?
What is the band gap of Ta2Ni3S8?
Is Ta2Ni3S8 a metal, semiconductor, or insulator?
Is Ta2Ni3S8 thermodynamically stable?
What is the crystal structure of Ta2Ni3S8?
What is the density of Ta2Ni3S8?
How many polymorphs of Ta2Ni3S8 are known?
What elements does Ta2Ni3S8 contain?
Where does the data for Ta2Ni3S8 come from?
How It Compares
As a distinct ternary sulfide, Ta2Ni3S8 occupies a unique position in the landscape of tantalum-nickel-sulfur materials. Unlike more common binary sulfides, this compound leverages the interplay between transition metals to achieve a stable semiconducting state, serving as a primary candidate for exploring complex stoichiometry in chalcogenide systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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