Nb2Ta1W1
Nb2Ta1W1 is a metastable ternary semimetal composed of niobium, tantalum, and tungsten that exhibits a near-zero-gap electronic profile.
About Nb2Ta1W1
Nb2Ta1W1 is a complex ternary metallic system composed of niobium, tantalum, and tungsten. Its electronic character is defined as a near-zero-gap semimetal, placing it in a unique position between traditional metallic conductors and semiconducting materials.
Due to its position above the thermodynamic hull, this compound is considered metastable, which presents significant challenges and opportunities for synthesis. Its structural diversity is highlighted by numerous reported configurations, making it a subject of interest for fundamental studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for Nb2Ta1W1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Nb2Ta1W1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.03 | 4.9231 | -32.460 | 1.11 |
| Cmm2 (No. 35) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
Applications
Where Nb2Ta1W1 is used.
Frequently Asked Questions
Common questions about Nb2Ta1W1, answered from cross-validated data.
What is Nb2Ta1W1?
Nb2Ta1W1 is a metastable ternary semimetal composed of niobium, tantalum, and tungsten that exhibits a near-zero-gap electronic profile.
What is Nb2Ta1W1 used for?
What is the band gap of Nb2Ta1W1?
Is Nb2Ta1W1 a metal, semiconductor, or insulator?
Is Nb2Ta1W1 thermodynamically stable?
What is the crystal structure of Nb2Ta1W1?
What is the density of Nb2Ta1W1?
How many polymorphs of Nb2Ta1W1 are known?
What elements does Nb2Ta1W1 contain?
Where does the data for Nb2Ta1W1 come from?
How It Compares
As a unique ternary combination of refractory transition metals, Nb2Ta1W1 represents a specialized case within its class, functioning as a model for exploring how mixing heavy elements influences electronic behavior in semimetallic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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