Nb1Tc1W2
Nb1Tc1W2 is a semimetallic ternary compound consisting of niobium, technetium, and tungsten that is currently of interest in computational materials research.
About Nb1Tc1W2
Nb1Tc1W2 is a complex ternary intermetallic compound composed of niobium, technetium, and tungsten. It exhibits semimetallic electronic behavior, placing it in a regime where charge carriers are readily available for transport phenomena.
Due to its position above the thermodynamic hull, this material is considered metastable or unstable under standard conditions. Despite this, it remains a subject of interest in materials science, with multiple structural configurations documented in computational databases.
Key Properties
Cross-validated computational properties for Nb1Tc1W2, 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 Nb1Tc1W2, 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 | 0.04 | 4.8954 | -33.537 | 1.20 |
| Pm (No. 6) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Nb1Tc1W2, answered from cross-validated data.
What is Nb1Tc1W2?
Nb1Tc1W2 is a semimetallic ternary compound consisting of niobium, technetium, and tungsten that is currently of interest in computational materials research.
What is the band gap of Nb1Tc1W2?
Is Nb1Tc1W2 a metal, semiconductor, or insulator?
Is Nb1Tc1W2 thermodynamically stable?
What is the crystal structure of Nb1Tc1W2?
What is the density of Nb1Tc1W2?
How many polymorphs of Nb1Tc1W2 are known?
What elements does Nb1Tc1W2 contain?
Where does the data for Nb1Tc1W2 come from?
How It Compares
As a unique ternary phase within this specific elemental combination, Nb1Tc1W2 represents an exploratory structural arrangement. Without established siblings in this specific chemical space, it serves as a distinct point of study for understanding how the integration of refractory metals like niobium and tungsten with technetium influences electronic properties.
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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