Mo1Nb1Ta2
Mo1Nb1Ta2 is a semimetallic intermetallic compound formed from molybdenum, niobium, and tantalum that exists in a metastable state.
About Mo1Nb1Ta2
Mo1Nb1Ta2 is a complex intermetallic compound composed of molybdenum, niobium, and tantalum. As a near-zero-gap material, it exhibits semimetallic electronic behavior, positioning it as an interesting subject for studies into the fundamental physics of multi-element refractory alloys.
Despite its structural diversity, with numerous reported configurations, the compound is identified as being above the thermodynamic hull. This suggests that while it can be synthesized, it may face challenges regarding long-term phase stability compared to simpler binary or elemental systems.
Key Properties
Cross-validated computational properties for Mo1Nb1Ta2, 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 Mo1Nb1Ta2, 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 | 0.02 | 4.8152 | -32.236 | 1.10 |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Mo1Nb1Ta2, answered from cross-validated data.
What is Mo1Nb1Ta2?
Mo1Nb1Ta2 is a semimetallic intermetallic compound formed from molybdenum, niobium, and tantalum that exists in a metastable state.
What is the band gap of Mo1Nb1Ta2?
Is Mo1Nb1Ta2 a metal, semiconductor, or insulator?
Is Mo1Nb1Ta2 thermodynamically stable?
What is the crystal structure of Mo1Nb1Ta2?
What is the density of Mo1Nb1Ta2?
How many polymorphs of Mo1Nb1Ta2 are known?
What elements does Mo1Nb1Ta2 contain?
Where does the data for Mo1Nb1Ta2 come from?
How It Compares
As a unique refractory alloy system, Mo1Nb1Ta2 represents a specialized case within the broader family of transition metal combinations. Without direct structural siblings in this specific stoichiometry, it serves as a distinct example of how mixing heavy refractory elements can lead to complex, metastable phases that deviate from the standard stability trends observed in simpler metallic 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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