Bi1Ni1Sc1
Bi1Ni1Sc1 is a thermodynamically stable, semiconducting intermetallic compound composed of bismuth, nickel, and scandium.
About Bi1Ni1Sc1
Bi1Ni1Sc1 is a distinct intermetallic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for fundamental research in solid-state chemistry and materials science.
Its structural complexity is highlighted by the existence of multiple reported phases, which suggests a versatile atomic arrangement. This stability and electronic behavior position the compound as an intriguing subject for investigating how bismuth, nickel, and scandium interact within a crystalline lattice to influence charge transport.
Key Properties
Cross-validated computational properties for Bi1Ni1Sc1, 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 Bi1Ni1Sc1, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.19 | 0.0000 | -5.960 | 8.62 |
| F-43m (No. 216) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| Fmm2 (No. 42) | — | — | — | — | — |
Applications
Where Bi1Ni1Sc1 is used.
Frequently Asked Questions
Common questions about Bi1Ni1Sc1, answered from cross-validated data.
What is Bi1Ni1Sc1?
Bi1Ni1Sc1 is a thermodynamically stable, semiconducting intermetallic compound composed of bismuth, nickel, and scandium.
What is Bi1Ni1Sc1 used for?
What is the band gap of Bi1Ni1Sc1?
Is Bi1Ni1Sc1 a metal, semiconductor, or insulator?
Is Bi1Ni1Sc1 thermodynamically stable?
What is the crystal structure of Bi1Ni1Sc1?
What is the density of Bi1Ni1Sc1?
How many polymorphs of Bi1Ni1Sc1 are known?
What elements does Bi1Ni1Sc1 contain?
Where does the data for Bi1Ni1Sc1 come from?
How It Compares
As a unique ternary intermetallic, Bi1Ni1Sc1 serves as a foundational example of how combining heavy p-block elements with transition metals and rare-earth components can result in stable semiconducting phases. Without direct siblings in this specific class, it stands as a reference point for future studies exploring the synthesis and electronic tuning of similar bismuth-based ternary 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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