CoSb3
CoSb3 has a DFT band gap of 0.16 eV across 17 reported structures in 5 space groups; its lowest-energy polymorph is cubic (Im-3 (No. 204)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CoSb3, aggregated across 3 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.
0.16 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CoSb3, 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. |
|---|---|---|---|---|---|
| Im-3 (No. 204) | cubic | 0.16 | 0.0000 | -22.736 | 7.59 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.91 |
| Im-3 (No. 204) | Cubic | — | — | — | 7.73 |
| Im-3 (No. 204) | Cubic | — | — | — | 7.44 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.93 |
| Im-3 (No. 204) | Cubic | — | — | — | 7.60 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.41 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.97 |
| Im-3 (No. 204) | — | — | — | — | — |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 8.49 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.40 |
| Pm (No. 6) | Monoclinic | — | — | — | 10.03 |
Reference
Frequently Asked Questions
Common questions about CoSb3, answered from cross-validated data.
What is the band gap of CoSb3?
CoSb3 has a DFT-computed band gap of 0.16 eV across 17 reported structures.
More questions
Is CoSb3 a metal, semiconductor, or insulator?
With a band gap up to 0.16 eV it is a semiconductor.
Is CoSb3 thermodynamically stable?
Yes — CoSb3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CoSb3?
The lowest-energy reported polymorph of CoSb3 is cubic symmetry, space group Im-3 (No. 204).
What is the density of CoSb3?
The computed density of the ground-state structure of CoSb3 is 7.59 g/cm³.
How many polymorphs of CoSb3 are known?
17 structures of CoSb3 are reported across 3 databases, spanning 5 distinct space groups.
What elements does CoSb3 contain?
CoSb3 contains Co and Sb (2 elements).
Where does the data for CoSb3 come from?
CoSb3 data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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