Zr3Ni3Sb4
Zr3Ni3Sb4 has a DFT band gap of 0.43 eV across 4 reported structures in 1 space group; its lowest-energy polymorph is cubic (I-43d (No. 220)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Zr3Ni3Sb4, 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.
0.43 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Zr3Ni3Sb4, 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. |
|---|---|---|---|---|---|
| I-43d (No. 220) | cubic | 0.43 | 0.0000 | -6.678 | 8.28 |
| I-43d (No. 220) | Cubic | — | — | — | 8.15 |
| I-43d (No. 220) | Cubic | — | — | — | 8.29 |
| I-43d (No. 220) | Cubic | — | — | — | 8.44 |
Reference
Frequently Asked Questions
Common questions about Zr3Ni3Sb4, answered from cross-validated data.
What is the band gap of Zr3Ni3Sb4?
Zr3Ni3Sb4 has a DFT-computed band gap of 0.43 eV across 4 reported structures.
More questions
Is Zr3Ni3Sb4 a metal, semiconductor, or insulator?
With a band gap up to 0.43 eV it is a semiconductor.
Is Zr3Ni3Sb4 thermodynamically stable?
Yes — Zr3Ni3Sb4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Zr3Ni3Sb4?
The lowest-energy reported polymorph of Zr3Ni3Sb4 is cubic symmetry, space group I-43d (No. 220).
What is the density of Zr3Ni3Sb4?
The computed density of the ground-state structure of Zr3Ni3Sb4 is 8.28 g/cm³.
How many polymorphs of Zr3Ni3Sb4 are known?
4 structures of Zr3Ni3Sb4 are reported across 2 databases, spanning 1 distinct space group.
What elements does Zr3Ni3Sb4 contain?
Zr3Ni3Sb4 contains Ni, Sb, and Zr (3 elements).
Where does the data for Zr3Ni3Sb4 come from?
Zr3Ni3Sb4 data is cross-referenced from materials_project, mpaloe.
Explore
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.
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