Ni4Sn4Zr4
Ni4Sn4Zr4 has a DFT band gap of 0.50 eV across 10 reported structures in 2 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ni4Sn4Zr4, 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.
0.50 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.
10
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ni4Sn4Zr4, 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 | 0.50 | 0.0000 | -6.797 | 7.80 |
| F-43m (No. 216) | cubic | 0.00 | 0.7588 | -6.038 | 6.93 |
| F-43m (No. 216) | cubic | 0.00 | 0.8895 | -5.907 | 6.60 |
| — | — | — | — | — | 7.28 |
| No. 0 | unknown | — | — | — | 1.41 |
| No. 0 | unknown | — | — | — | 1.95 |
| No. 0 | unknown | — | — | — | 1.81 |
| No. 0 | unknown | — | — | — | 2.62 |
| No. 0 | unknown | — | — | — | 1.97 |
| No. 0 | unknown | — | — | — | 1.80 |
Reference
Frequently Asked Questions
Common questions about Ni4Sn4Zr4, answered from cross-validated data.
What is the band gap of Ni4Sn4Zr4?
Ni4Sn4Zr4 has a DFT-computed band gap of 0.50 eV across 10 reported structures.
More questions
Is Ni4Sn4Zr4 a metal, semiconductor, or insulator?
With a band gap up to 0.50 eV it is a semiconductor.
Is Ni4Sn4Zr4 thermodynamically stable?
Yes — Ni4Sn4Zr4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ni4Sn4Zr4?
The lowest-energy reported polymorph of Ni4Sn4Zr4 is cubic symmetry, space group F-43m (No. 216).
What is the density of Ni4Sn4Zr4?
The computed density of the ground-state structure of Ni4Sn4Zr4 is 7.80 g/cm³.
How many polymorphs of Ni4Sn4Zr4 are known?
10 structures of Ni4Sn4Zr4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ni4Sn4Zr4 contain?
Ni4Sn4Zr4 contains Ni, Sn, and Zr (3 elements).
Where does the data for Ni4Sn4Zr4 come from?
Ni4Sn4Zr4 data is cross-referenced from materials_project, omat24, cod.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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