Bi1Co1Zr1
Bi1Co1Zr1 is a stable, semiconducting half-Heusler intermetallic compound primarily researched for its utility in thermoelectric energy conversion.
About Bi1Co1Zr1
Bi1Co1Zr1 is a member of the half-Heusler family, a class of intermetallic compounds recognized for their robust structural integrity and tunable electronic properties. As a semiconducting phase that sits on the thermodynamic convex hull, it offers excellent stability for high-temperature applications.
This material is primarily investigated for its thermoelectric potential, where its specific electronic structure allows for efficient energy conversion. By leveraging its stable crystalline framework, researchers aim to optimize its performance for sustainable power generation and waste heat recovery technologies.
Key Properties
Cross-validated computational properties for Bi1Co1Zr1, 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 Bi1Co1Zr1, 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 | 0.98 | 0.0000 | -6.936 | 10.07 |
| Fmm2 (No. 42) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Applications
Where Bi1Co1Zr1 is used.
Frequently Asked Questions
Common questions about Bi1Co1Zr1, answered from cross-validated data.
What is Bi1Co1Zr1?
Bi1Co1Zr1 is a stable, semiconducting half-Heusler intermetallic compound primarily researched for its utility in thermoelectric energy conversion.
What is Bi1Co1Zr1 used for?
What is the band gap of Bi1Co1Zr1?
Is Bi1Co1Zr1 a metal, semiconductor, or insulator?
Is Bi1Co1Zr1 thermodynamically stable?
What is the crystal structure of Bi1Co1Zr1?
What is the density of Bi1Co1Zr1?
How many polymorphs of Bi1Co1Zr1 are known?
What elements does Bi1Co1Zr1 contain?
Where does the data for Bi1Co1Zr1 come from?
How It Compares
Within the half-heusler thermoelectrics class.
Within the diverse half-Heusler class, Bi1Co1Zr1 serves as a distinct counterpart to well-characterized systems like ZrNiSn or HfNiSn. While many siblings in this group are optimized for their transport properties through heavy doping or alloying, Bi1Co1Zr1 provides a unique bismuth-based structural variation that expands the chemical space available for designing advanced thermoelectric devices.
Related Compounds
Other Half-Heusler Thermoelectrics in the database.
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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